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S-Benzyl dipropylcarbamothioate
CCCN(CCC)C(=O)SCc1ccccc1
InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
NQLVQOSNDJXLKG-UHFFFAOYSA-N
CSID:55867, http://www.chemspider.com/Chemical-Structure.55867.html (accessed 13:05, Apr 23, 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) = 4.23 Log Kow (Exper. database match) = 4.65 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.31 (Adapted Stein & Brown method) Melting Pt (deg C): 117.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-005 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 129 @ 0.25 mm Hg deg C VP (exp database): 5.18E-07 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.484 log Kow used: 4.65 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 13.2 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6852 mg/L Wat Sol (Exper. database match) = 13.20 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-007 atm-m3/mole Group Method: Incomplete Exper Database: 1.30E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.432E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (exp database) Log Kaw used: -6.275 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8355 Biowin2 (Non-Linear Model) : 0.9044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6189 (weeks-months) Biowin4 (Primary Survey Model) : 3.6836 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1047 Biowin6 (MITI Non-Linear Model): 0.1111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5146 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): 6.91E-005 Pa (5.18E-007 mm Hg) Log Koa (Koawin est ): 10.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0434 Octanol/air (Koa) model: 0.0207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.611 Mackay model : 0.777 Octanol/air (Koa) model: 0.623 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.6270 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.934 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5621 Log Koc: 3.750 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 = 2.881 (BCF = 759.5) log Kow used: 4.65 (expkow database) Volatilization from Water: Henry LC: 1.3E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.141E+004 hours (2975 days) Half-Life from Model Lake : 7.791E+005 hours (3.246E+004 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.0651 7.87 1000 Water 10.7 900 1000 Soil 77.9 1.8e+003 1000 Sediment 11.3 8.1e+003 0 Persistence Time: 1.77e+003 hr
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