N-Phenyl-1-pyrrolidinecarbothioamide
c1ccc(cc1)NC(=S)N2CCCC2
InChI=1S/C11H14N2S/c14-11(13-8-4-5-9-13)12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,14)
FZFGHBFTQNIGDS-UHFFFAOYSA-N
CSID:697082, http://www.chemspider.com/Chemical-Structure.697082.html (accessed 10:13, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.32 (Adapted Stein & Brown method) Melting Pt (deg C): 103.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.59E-005 (Modified Grain method) Subcooled liquid VP: 0.000504 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): 3039 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.673E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -4.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9876 Biowin2 (Non-Linear Model) : 0.9897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7111 (weeks-months) Biowin4 (Primary Survey Model) : 3.7604 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3450 Biowin6 (MITI Non-Linear Model): 0.2694 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4708 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): 0.0672 Pa (0.000504 mm Hg) Log Koa (Koawin est ): 7.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E-005 Octanol/air (Koa) model: 5.82E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00161 Mackay model : 0.00356 Octanol/air (Koa) model: 0.000465 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.1422 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.034 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00258 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 139.8 Log Koc: 2.146 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 = 1.224 (BCF = 16.75) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 3.26E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2581 hours (107.5 days) Half-Life from Model Lake : 2.828E+004 hours (1178 days) Removal In Wastewater Treatment: Total removal: 3.11 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.103 2.07 1000 Water 23.2 900 1000 Soil 76.6 1.8e+003 1000 Sediment 0.19 8.1e+003 0 Persistence Time: 943 hr
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