Try beta.chemspider
- 1 of 2 defined stereocentres
1-[3-Ethyl-5-(1-methyl-1H-tetrazol-5-yl)phenyl]-3-({(3R)-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-piperidinyl}methyl)urea
Fc1ccc(cc1)C(O)CN2CCC[C@@H](C2)CNC(=O)Nc4cc(c3nnnn3C)cc(c4)CC
InChI=1S/C25H32FN7O2/c1-3-17-11-20(24-29-30-31-32(24)2)13-22(12-17)28-25(35)27-14-18-5-4-10-33(15-18)16-23(34)19-6-8-21(26)9-7-19/h6-9,11-13,18,23,34H,3-5,10,14-16H2,1-2H3,(H2,27,28,35)/t18-,23?/m1/s1
CAZTXDQMUJQZFH-FKSKYRLFSA-N
CSID:8430112, http://www.chemspider.com/Chemical-Structure.8430112.html (accessed 06:17, May 22, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.13 (Adapted Stein & Brown method) Melting Pt (deg C): 287.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-018 (Modified Grain method) Subcooled liquid VP: 1.8E-015 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): 5.994 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 514.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.347E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -19.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2836 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5583 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9393 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4438 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4105 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): 2.4E-013 Pa (1.8E-015 mm Hg) Log Koa (Koawin est ): 22.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+007 Octanol/air (Koa) model: 5.97E+009 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 = 307.1853 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.070 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 7.895E+005 Log Koc: 5.897 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 = 0.629 (BCF = 4.257) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 3.74E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.435E+018 hours (1.431E+017 days) Half-Life from Model Lake : 3.748E+019 hours (1.562E+018 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 1.06e-006 0.836 1000 Water 11.2 4.32e+003 1000 Soil 88.7 8.64e+003 1000 Sediment 0.116 3.89e+004 0 Persistence Time: 4.98e+003 hr
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