Try beta.chemspider
1-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-3-(3,4-dichlorophenyl)urea
CC(C1CC2CCC1C2)NC(=O)Nc3ccc(c(c3)Cl)Cl
InChI=1S/C16H20Cl2N2O/c1-9(13-7-10-2-3-11(13)6-10)19-16(21)20-12-4-5-14(17)15(18)8-12/h4-5,8-11,13H,2-3,6-7H2,1H3,(H2,19,20,21)
QQKRIDPKLWUPHG-UHFFFAOYSA-N
CSID:2138214, http://www.chemspider.com/Chemical-Structure.2138214.html (accessed 15:41, Jun 16, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.81 (Adapted Stein & Brown method) Melting Pt (deg C): 177.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-008 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 0.1609 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.028E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -7.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2269 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0628 (months ) Biowin4 (Primary Survey Model) : 3.0449 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1585 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8619 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): 0.000196 Pa (1.47E-006 mm Hg) Log Koa (Koawin est ): 13.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0153 Octanol/air (Koa) model: 4.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.356 Mackay model : 0.55 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.2719 E-12 cm3/molecule-sec Half-Life = 0.378 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.540 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.35E+004 Log Koc: 4.130 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 = 3.558 (BCF = 3610) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 4.55E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.328E+006 hours (9.699E+004 days) Half-Life from Model Lake : 2.539E+007 hours (1.058E+006 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.00241 9.08 1000 Water 3.95 1.44e+003 1000 Soil 60.2 2.88e+003 1000 Sediment 35.9 1.3e+004 0 Persistence Time: 4.31e+003 hr
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