Try beta.chemspider
- 2 of 2 defined stereocentres
1-[(1R,2R)-2-(6-Chloro-3-ethoxy-2-fluorophenyl)cyclopropyl]-3-(5-chloro-2-pyridinyl)urea
CCOc1ccc(c(c1F)[C@H]2C[C@H]2NC(=O)Nc3ccc(cn3)Cl)Cl
InChI=1S/C17H16Cl2FN3O2/c1-2-25-13-5-4-11(19)15(16(13)20)10-7-12(10)22-17(24)23-14-6-3-9(18)8-21-14/h3-6,8,10,12H,2,7H2,1H3,(H2,21,22,23,24)/t10-,12+/m0/s1
GQMFTUBBCVWGHH-CMPLNLGQSA-N
CSID:412273, http://www.chemspider.com/Chemical-Structure.412273.html (accessed 10:48, Jul 6, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.32 (Adapted Stein & Brown method) Melting Pt (deg C): 206.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-010 (Modified Grain method) Subcooled liquid VP: 5.73E-008 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): 0.1631 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8599 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 : 1.83E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.114E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -13.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5782 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1828 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9660 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1262 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1580 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): 7.64E-006 Pa (5.73E-008 mm Hg) Log Koa (Koawin est ): 18.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.393 Octanol/air (Koa) model: 4.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.8923 E-12 cm3/molecule-sec Half-Life = 0.718 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.619 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6833 Log Koc: 3.835 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 = 3.241 (BCF = 1741) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 1.83E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.271E+011 hours (2.613E+010 days) Half-Life from Model Lake : 6.842E+012 hours (2.851E+011 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 5.62e-008 17.2 1000 Water 2.69 4.32e+003 1000 Soil 80.3 8.64e+003 1000 Sediment 17 3.89e+004 0 Persistence Time: 9.8e+003 hr
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