- Double-bond stereo
(1Z)-2-chloro-N-diethoxyphosphinothioyloxy-benzimidoyl cyanide
CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1Cl
InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3/b15-12+
GQKRUMZWUHSLJF-NTCAYCPXSA-N
CSID:7844758, http://www.chemspider.com/Chemical-Structure.7844758.html (accessed 13:16, Mar 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.00 (Adapted Stein & Brown method) Melting Pt (deg C): 62.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-006 (Modified Grain method) Subcooled liquid VP: 3.02E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3947 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.7 mg/L (20 deg C) Exper. Ref: FARM CHEM HANDBOOK (1987) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2571 mg/L Wat Sol (Exper. database match) = 1.70 Exper. Ref: FARM CHEM HANDBOOK (1987) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.48E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.486E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -2.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7137 Biowin2 (Non-Linear Model) : 0.7135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1749 (months ) Biowin4 (Primary Survey Model) : 3.1371 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0674 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0551 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): 0.000403 Pa (3.02E-006 mm Hg) Log Koa (Koawin est ): 7.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00745 Octanol/air (Koa) model: 1.17E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.212 Mackay model : 0.373 Octanol/air (Koa) model: 0.000939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.2741 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.376 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5253 Log Koc: 3.720 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 = 3.177 (BCF = 1502) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 5.48E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 21.35 hours Half-Life from Model Lake : 385.9 hours (16.08 days) Removal In Wastewater Treatment: Total removal: 78.82 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.66 percent Total to Air: 0.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0715 2.75 1000 Water 7.49 1.44e+003 1000 Soil 68.1 2.88e+003 1000 Sediment 24.4 1.3e+004 0 Persistence Time: 2.09e+003 hr
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