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1-Cyclopentyl-3-(3,4-dichlorophenyl)thiourea
c1cc(c(cc1NC(=S)NC2CCCC2)Cl)Cl
InChI=1S/C12H14Cl2N2S/c13-10-6-5-9(7-11(10)14)16-12(17)15-8-3-1-2-4-8/h5-8H,1-4H2,(H2,15,16,17)
GTRBTNVAPNSERG-UHFFFAOYSA-N
CSID:2013317, http://www.chemspider.com/Chemical-Structure.2013317.html (accessed 14:10, Jun 14, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.27 (Adapted Stein & Brown method) Melting Pt (deg C): 138.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-006 (Modified Grain method) Subcooled liquid VP: 2.49E-005 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): 21.35 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26773 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.208E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -5.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.720 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4552 Biowin2 (Non-Linear Model) : 0.0803 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0926 (months ) Biowin4 (Primary Survey Model) : 3.3052 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1067 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2632 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): 0.00332 Pa (2.49E-005 mm Hg) Log Koa (Koawin est ): 9.720 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000904 Octanol/air (Koa) model: 0.00129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0316 Mackay model : 0.0674 Octanol/air (Koa) model: 0.0934 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.8482 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.382 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 180.6 Log Koc: 2.257 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 = 2.754 (BCF = 566.9) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 1.44E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6916 hours (288.2 days) Half-Life from Model Lake : 7.559E+004 hours (3150 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.0631 2.76 1000 Water 11.5 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 11.1 1.3e+004 0 Persistence Time: 1.89e+003 hr
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