Vinclozoline C12H9Cl2NO3 structure – Flashcards
Flashcard maker : Matilda Campbell
Contents
Molecular Formula | C12H9Cl2NO3 |
Average mass | 286.111 Da |
Density | 1.5±0.1 g/cm3 |
Boiling Point | 369.9±52.0 °C at 760 mmHg |
Flash Point | 177.5±30.7 °C |
Molar Refractivity | 68.9±0.3 cm3 |
Polarizability | 27.3±0.5 10-24cm3 |
Surface Tension | 59.6±3.0 dyne/cm |
Molar Volume | 191.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.5±0.1 g/cm3 |
Boiling Point: | 369.9±52.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
Enthalpy of Vaporization: | 61.7±3.0 kJ/mol |
Flash Point: | 177.5±30.7 °C |
Index of Refraction: | 1.640 |
Molar Refractivity: | 68.9±0.3 cm3 |
#H bond acceptors: | 4 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 3.19 |
ACD/LogD (pH 5.5): | 3.27 |
ACD/BCF (pH 5.5): | 179.21 |
ACD/KOC (pH 5.5): | 1427.45 |
ACD/LogD (pH 7.4): | 3.27 |
ACD/BCF (pH 7.4): | 179.21 |
ACD/KOC (pH 7.4): | 1427.45 |
Polar Surface Area: | 47 Å2 |
Polarizability: | 27.3±0.5 10-24cm3 |
Surface Tension: | 59.6±3.0 dyne/cm |
Molar Volume: | 191.2±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.03 Log Kow (Exper. database match) = 3.10 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.77 (Adapted Stein & Brown method) Melting Pt (deg C): 187.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.07E-008 (Modified Grain method) MP (exp database): 108 deg C BP (exp database): 131 @ 0.05 mm Hg deg C VP (exp database): 1.20E-07 mm Hg at 20 deg C Subcooled liquid VP: 7.94E-007 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 33.28 log Kow used: 3.10 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.6 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0511 mg/L Wat Sol (Exper. database match) = 2.60 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-006 atm-m3/mole Group Method: Incomplete Exper Database: 1.33E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.026E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (exp database) Log Kaw used: -6.265 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0626 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9416 (months ) Biowin4 (Primary Survey Model) : 2.9508 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0155 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8891 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000106 Pa (7.94E-007 mm Hg) Log Koa (Koawin est ): 9.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0283 Octanol/air (Koa) model: 0.000569 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.506 Mackay model : 0.694 Octanol/air (Koa) model: 0.0435 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.9748 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.892 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 289 Log Koc: 2.461 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.687 (BCF = 48.64) log Kow used: 3.10 (expkow database) Volatilization from Water: Henry LC: 1.33E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.446E+004 hours (3103 days) Half-Life from Model Lake : 8.125E+005 hours (3.385E+004 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0573 7.42 1000 Water 11.8 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.375 1.3e+004 0 Persistence Time: 2.25e+003 hr
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