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- Double-bond stereo
Diethyl [(2Z)-4-methyl-1,3-dithiolan-2-ylidene]phosphoramidate
CC1CS/C(=N/P(=O)(OCC)OCC)S1
InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3/b9-8-
LTQSAUHRSCMPLD-HJWRWDBZSA-N
CSID:10468603, http://www.chemspider.com/Chemical-Structure.10468603.html (accessed 01:58, Apr 27, 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) = 1.58 Log Kow (Exper. database match) = 1.04 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.44 (Adapted Stein & Brown method) Melting Pt (deg C): 83.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-005 (Modified Grain method) BP (exp database): 120 @ 0.001 mm Hg deg C Subcooled liquid VP: 0.000116 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): 2385 log Kow used: 1.04 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 57 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17416 mg/L Wat Sol (Exper. database match) = 57.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.725E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.04 (exp database) Log Kaw used: -8.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6193 Biowin2 (Non-Linear Model) : 0.3067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6040 (weeks-months) Biowin4 (Primary Survey Model) : 3.4592 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0432 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5688 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): 0.0155 Pa (0.000116 mm Hg) Log Koa (Koawin est ): 9.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000194 Octanol/air (Koa) model: 0.000553 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00696 Mackay model : 0.0153 Octanol/air (Koa) model: 0.0424 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.8427 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.145 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 498 Log Koc: 2.697 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 = 0.101 (BCF = 1.261) log Kow used: 1.04 (expkow database) Volatilization from Water: Henry LC: 1.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.074E+006 hours (3.364E+005 days) Half-Life from Model Lake : 8.808E+007 hours (3.67E+006 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00153 4.29 1000 Water 40.2 900 1000 Soil 59.7 1.8e+003 1000 Sediment 0.0856 8.1e+003 0 Persistence Time: 1.06e+003 hr
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