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CAS No.: | 81412-43-3 |
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Name: | Tridemorph |
Molecular Structure: | |
Formula: | C19H39NO |
Molecular Weight: | 297.52 |
Synonyms: | BAS 2203F;Calixin;Elbamorph;2,6-Dimethyl-4-tridecylmorpholine; |
EINECS: | 246-347-3 |
Density: | 0.855 g/cm3 |
Boiling Point: | 371.268 °C at 760 mmHg |
Flash Point: | 109.499 °C |
Solubility: | n = 10-12,11.7 mg l-1 (pH 7 at 20 °C) |
Hazard Symbols: | R20/22:; R38:; R50/53:; R61:; |
Risk Codes: | T:Toxic; T:Toxic; |
PSA: | 12.47000 |
LogP: | 5.34450 |
The Tridemorph, with the CAS registry number 81412-43-3, is also known as Morpholine, 2,6-dimethyl-4-tridecyl-. This chemical's molecular formula is C19H39NO and molecular weight is 297.52. What's more, both its IUPAC name and systematic name are the same which is called 2,6-Dimethyl-4-tridecylmorpholine.
Physical properties about Tridemorph are: (1)ACD/LogP: 6.812; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.72; (4)ACD/LogD (pH 7.4): 6.38; (5)ACD/BCF (pH 5.5): 715.57; (6)ACD/BCF (pH 7.4): 32666.74; (7)ACD/KOC (pH 5.5): 978.00; (8)ACD/KOC (pH 7.4): 44647.09; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 93.323 cm3; (15)Molar Volume: 347.69 cm3; (16)Polarizability: 36.996×10-24cm3; (17)Surface Tension: 28.625 dyne/cm; (18)Density: 0.856 g/cm3; (19)Flash Point: 109.499 °C; (20)Enthalpy of Vaporization: 61.827 kJ/mol; (21)Boiling Point: 371.268 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O1C(CN(CCCCCCCCCCCCC)CC1C)C
(2) InChI: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3
(3) InChIKey: YTOPFCCWCSOHFV-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 340mg/kg (340mg/kg) | Defense des Vegetaux. Vol. 27, Pg. 35, 1973. | |
rabbit | LD50 | oral | 562mg/kg (562mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 894, 1986. | |
rabbit | LD50 | skin | 1350mg/kg (1350mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 894, 1986. | |
rat | LC50 | inhalation | 4500mg/m3/4H (4500mg/m3) | Pesticide Manual. Vol. 9, Pg. 847, 1991. | |
rat | LD50 | oral | 650mg/kg (650mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 894, 1986. | |
rat | LD50 | skin | > 4gm/kg (4000mg/kg) | Pesticide Manual. Vol. 9, Pg. 847, 1991. |