Try beta.chemspider
1-[4-(Benzyloxy)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4,5,6,7-hexahydropyrazolo[3,4-b]azepine
c1ccc(cc1)COc2ccc(cc2)N3C4=NCCCCC4=C(N3)c5cc(ccc5Cl)C(F)(F)F
InChI=1S/C27H23ClF3N3O/c28-24-14-9-19(27(29,30)31)16-23(24)25-22-8-4-5-15-32-26(22)34(33-25)20-10-12-21(13-11-20)35-17-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,33H,4-5,8,15,17H2
AGOWTDWHHGWPTN-UHFFFAOYSA-N
CSID:4800099, http://www.chemspider.com/Chemical-Structure.4800099.html (accessed 03:43, Jul 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) = 8.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.86 (Adapted Stein & Brown method) Melting Pt (deg C): 237.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-012 (Modified Grain method) Subcooled liquid VP: 1.16E-009 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): 3.506e-006 log Kow used: 8.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5684e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.091E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.45 (KowWin est) Log Kaw used: -13.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0676 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3431 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7716 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3939 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8025 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): 1.55E-007 Pa (1.16E-009 mm Hg) Log Koa (Koawin est ): 22.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.4 Octanol/air (Koa) model: 5.66E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2256 E-12 cm3/molecule-sec Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.110 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.737E+008 Log Koc: 8.889 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 = 2.828 (BCF = 673.4) log Kow used: 8.45 (estimated) Volatilization from Water: Henry LC: 2.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.37E+012 hours (1.821E+011 days) Half-Life from Model Lake : 4.767E+013 hours (1.986E+012 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 3.3e-007 8.22 1000 Water 0.588 4.32e+003 1000 Soil 52.6 8.64e+003 1000 Sediment 46.8 3.89e+004 0 Persistence Time: 1.5e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight