- 2 of 2 defined stereocentres
3-Phenyl-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]-1-propanone
Cc1c2c(n(n1)C(=O)CCc3ccccc3)C[C@@H]4[C@H]2C4(C)C
InChI=1S/C19H22N2O/c1-12-17-15(11-14-18(17)19(14,2)3)21(20-12)16(22)10-9-13-7-5-4-6-8-13/h4-8,14,18H,9-11H2,1-3H3/t14-,18-/m1/s1
WTJVTHPFXIYQHY-RDTXWAMCSA-N
CSID:791577, http://www.chemspider.com/Chemical-Structure.791577.html (accessed 15:27, Apr 18, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.81 (Adapted Stein & Brown method) Melting Pt (deg C): 164.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-007 (Modified Grain method) Subcooled liquid VP: 9.4E-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): 0.1754 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.553E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -5.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7702 Biowin2 (Non-Linear Model) : 0.7707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0591 (months ) Biowin4 (Primary Survey Model) : 3.0003 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0720 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5475 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): 0.00125 Pa (9.4E-006 mm Hg) Log Koa (Koawin est ): 10.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00239 Octanol/air (Koa) model: 0.0212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0796 Mackay model : 0.161 Octanol/air (Koa) model: 0.629 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.6389 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.752 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.098E+004 Log Koc: 4.040 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 = 3.698 (BCF = 4987) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 1.45E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6930 hours (288.7 days) Half-Life from Model Lake : 7.574E+004 hours (3156 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.0622 5.5 1000 Water 4.08 1.44e+003 1000 Soil 44.6 2.88e+003 1000 Sediment 51.2 1.3e+004 0 Persistence Time: 3.45e+003 hr
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