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1-(2-Chloro-4-hydroxyphenyl)-3-cyclopropylurea
c1cc(c(cc1O)Cl)NC(=O)NC2CC2
InChI=1S/C10H11ClN2O2/c11-8-5-7(14)3-4-9(8)13-10(15)12-6-1-2-6/h3-6,14H,1-2H2,(H2,12,13,15)
QVPZNUIZEVRITP-UHFFFAOYSA-N
CSID:16164655, http://www.chemspider.com/Chemical-Structure.16164655.html (accessed 19:24, Jun 4, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.65 (Adapted Stein & Brown method) Melting Pt (deg C): 157.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-007 (Modified Grain method) Subcooled liquid VP: 4.44E-006 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): 953.8 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 388.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Phenols Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.191E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -11.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5730 Biowin2 (Non-Linear Model) : 0.2113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5481 (weeks-months) Biowin4 (Primary Survey Model) : 3.3951 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1848 Biowin6 (MITI Non-Linear Model): 0.0455 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0277 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): 0.000592 Pa (4.44E-006 mm Hg) Log Koa (Koawin est ): 13.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00507 Octanol/air (Koa) model: 13.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.155 Mackay model : 0.288 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.8468 E-12 cm3/molecule-sec Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.221 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 79.97 Log Koc: 1.903 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 = 0.672 (BCF = 4.7) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 2.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.326E+010 hours (1.386E+009 days) Half-Life from Model Lake : 3.629E+011 hours (1.512E+010 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 3.38e-007 6.44 1000 Water 27.3 900 1000 Soil 72.6 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.31e+003 hr
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