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1-Cyclopropyl-3-(2-phenylethyl)thiourea
c1ccc(cc1)CCNC(=S)NC2CC2
InChI=1S/C12H16N2S/c15-12(14-11-6-7-11)13-9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,13,14,15)
HZXVNUKELQHGGL-UHFFFAOYSA-N
CSID:1618429, http://www.chemspider.com/Chemical-Structure.1618429.html (accessed 12:08, Apr 24, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.63 (Adapted Stein & Brown method) Melting Pt (deg C): 108.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-005 (Modified Grain method) Subcooled liquid VP: 0.00022 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): 2033 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.692E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -5.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0356 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6052 (weeks-months) Biowin4 (Primary Survey Model) : 3.6716 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2700 Biowin6 (MITI Non-Linear Model): 0.1545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2871 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): 0.0293 Pa (0.00022 mm Hg) Log Koa (Koawin est ): 8.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000102 Octanol/air (Koa) model: 3.94E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00368 Mackay model : 0.00812 Octanol/air (Koa) model: 0.00315 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.2803 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.896 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0059 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 303.1 Log Koc: 2.482 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 = 1.315 (BCF = 20.65) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 6.34E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.371E+004 hours (571.2 days) Half-Life from Model Lake : 1.497E+005 hours (6237 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.0754 1.79 1000 Water 21.1 900 1000 Soil 78.7 1.8e+003 1000 Sediment 0.216 8.1e+003 0 Persistence Time: 1.03e+003 hr
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