Try beta.chemspider
- 2 of 2 defined stereocentres
1-(3-Fluorophenyl)-3-[(1R,9S)-6-oxo-11-(phenoxyacetyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-5-yl]urea
Fc1cccc(c1)NC(=O)NC=2C(=O)N5/C(=C\C=2)[C@H]4CN(C(=O)COc3ccccc3)C[C@H](C4)C5
InChI=1S/C26H25FN4O4/c27-19-5-4-6-20(12-19)28-26(34)29-22-9-10-23-18-11-17(14-31(23)25(22)33)13-30(15-18)24(32)16-35-21-7-2-1-3-8-21/h1-10,12,17-18H,11,13-16H2,(H2,28,29,34)/t17-,18+/m0/s1
AEGMURISFRMSLD-ZWKOTPCHSA-N
CSID:5484458, http://www.chemspider.com/Chemical-Structure.5484458.html (accessed 02:03, May 3, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.51 (Adapted Stein & Brown method) Melting Pt (deg C): 296.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-016 (Modified Grain method) Subcooled liquid VP: 5.89E-013 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): 3.554 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.739 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.809E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -20.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3910 Biowin2 (Non-Linear Model) : 0.0077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5947 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6666 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0001 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2845 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): 7.85E-011 Pa (5.89E-013 mm Hg) Log Koa (Koawin est ): 23.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.82E+004 Octanol/air (Koa) model: 3.84E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.0600 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.822 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.133E+005 Log Koc: 5.054 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 = 1.513 (BCF = 32.58) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 1.16E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102E+019 hours (4.591E+017 days) Half-Life from Model Lake : 1.202E+020 hours (5.008E+018 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 8.71e-010 1.25 1000 Water 7.81 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 0.159 3.89e+004 0 Persistence Time: 6.08e+003 hr
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