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Iminoctadine

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Name

Iminoctadine

EINECS 236-855-3
CAS No. 13516-27-3 Density 1.09 g/cm3
Solubility Melting Point
Formula C18H41N7 Boiling Point 558.4 °C at 760 mmHg
Molecular Weight 355.565 Flash Point 291.5 °C
Transport Information UN 2588 Appearance
Safety 26-28-36/37/39-38-45-46-60-61-63 Risk Codes 21/22-26-37/38-41-50/53
Molecular Structure Molecular Structure of 13516-27-3 (Iminoctadine) Hazard Symbols VeryT+, DangerousN
Synonyms

Guanidine,1,1'-[iminobis(octamethylene)]di- (7CI,8CI);1,17-Diguanidino-9-azaheptadecane;Bis(8-guanidinooctyl)amine;Guanidine,N,N'''-(iminodi-8,1-octanediyl)bis-;

 

Iminoctadine Specification

The Iminoctadine, with the CAS registry number 13516-27-3, is also known as 2, 2'-(Iminodioctane-8, 1-diyl)diguanidine. Its EINECS registry number is 236-855-3. This chemical's molecular formula is C18H41N7 and molecular weight is 355.57. What's more, its IUPAC name is 2-[8-[8-(Diaminomethylideneamino)octylamino]octyl]guanidine. In addition, this chemical's classification codes are Agricultural Chemical; Fungicide, Bactericide, Wood Preservative.

Physical properties about Iminoctadine are: (1)ACD/LogP:; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.64; (4)ACD/LogD (pH 7.4): -2.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 40.92 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 102.32 cm3; (15)Molar Volume: 323.5 cm3; (16)Polarizability: 40.56×10-24 cm3; (17)Surface Tension: 44.8 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 291.5 °C; (20)Enthalpy of Vaporization: 84.04 kJ/mol; (21)Boiling Point: 558.4 °C at 760 mmHg; (22)Vapour Pressure: 1.68E-12 mmHg at 25 °C.

When you are using Iminoctadine, please be cautious about it as the following:
As a chemical, it is irritating to respiratory system and skin. And this chemical is harmful in contact with skin and if swallowed. In addition, it is very toxic to aquatic organisms, and it may cause long-term adverse effects in the aquatic environment. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this material and its container must be disposed of as hazardous waste. And you should avoid release it to the environment.

You can still convert the following datas into molecular structure:
(1) SMILES: N(=C(\N)N)\CCCCCCCCNCCCCCCCC/N=C(\N)N
(2) InChI: InChI=1/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)
(3) InChIKey: RONFGUROBZGJKP-UHFFFAOYAF

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
duck LD50 oral 985mg/kg (985mg/kg)   Pesticide Manual. Vol. 9, Pg. 492, 1991.
mouse LD50 oral 300mg/kg (300mg/kg)   "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A223, Pg. 1984,
rat LC50 inhalation 73mg/m3/4H (73mg/m3)   Pesticide Manual. Vol. 9, Pg. 492, 1991.
rat LD50 oral 300mg/kg (300mg/kg)   Pesticide Manual. Vol. 9, Pg. 492, 1991.
rat LD50 skin 1500mg/kg (1500mg/kg)   Pesticide Manual. Vol. 9, Pg. 492, 1991.

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