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CAS No.: | 2235-43-0 |
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Name: | [Nitrilotris(methylene)]tris-phosphonic acid pentasodium salt |
Molecular Structure: | |
Formula: | C3H12NO9P3.5Na |
Molecular Weight: | 408.96 |
Synonyms: | Phosphonicacid, [nitrilotris(methylene)]tri-, pentasodium salt (7CI,8CI);Aminotri(methylenephosphonic acid) pentasodium salt;DQ 2006;Dequest 2006;Kenrox 106;Pentasodiumnitrilotris(methylenephosphonate);pentasodium ({[(hydroxyphosphinato)methyl]imino}dimethanediyl)bis(phosphonate);phosphonic acid, [nitrilotris(methylene)]tris-, sodium salt (1:5); |
EINECS: | 218-791-8 |
Boiling Point: | 746.2 °C at 760 mmHg |
Flash Point: | 405.1 °C |
PSA: | 219.41000 |
LogP: | 0.88500 |
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The Pentasodium nitrilotris(methylenephosphonate), with the CAS registry number 2235-43-0 and EINECS registry number 218-791-8, has the IUPAC name of pentasodium [bis(phosphonatomethyl)amino]methyl-hydroxyphosphinate. And the molecular formula of this chemical is C3H12NO9P3.5Na. It belongs to the product category of Phosphonate antiscalant.
The physical properties of Pentasodium nitrilotris(methylenephosphonate) are as following: (1)ACD/LogP: -4.63; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -9.96; (4)ACD/LogD (pH 7.4): -11.6; (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: 10; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 194.26 Å2; (13)Flash Point: 405.1 °C; (14)Enthalpy of Vaporization: 118.39 kJ/mol; (15)Boiling Point: 746.2 °C at 760 mmHg; (16)Vapour Pressure: 2.29E-24 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[O-]P(=O)(O)CN(CP(=O)([O-])[O-])CP([O-])([O-])=O
(2)InChI: InChI=1/C3H12NO9P3.5Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;;;;/q;5*+1/p-5
(3)InChIKey: OSBMVGFXROCQIZ-AACRGIKGAC
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
duck | LD50 | oral | > 2510mg/kg (2510mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0990-0937, | |
quail | LD50 | oral | > 2510mg/kg (2510mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0990-0937, | |
rabbit | LD50 | skin | > 15800mg/kg (15800mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0990-0937, | |
rat | LD50 | oral | 17800mg/kg (17800mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0990-0937, |