Try beta.chemspider
3-(5-Chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(4-isopropylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)C(C)C)CCO)O
InChI=1S/C23H24ClN3O3/c1-12(2)14-4-6-15(7-5-14)22-19-20(16-11-17(24)13(3)10-18(16)29)25-26-21(19)23(30)27(22)8-9-28/h4-7,10-12,22,28-29H,8-9H2,1-3H3,(H,25,26)
IHAHIXZZETVSLJ-UHFFFAOYSA-N
CSID:11985661, http://www.chemspider.com/Chemical-Structure.11985661.html (accessed 16:15, May 23, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.13 (Adapted Stein & Brown method) Melting Pt (deg C): 288.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-018 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 3.251 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.948E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -20.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9564 Biowin2 (Non-Linear Model) : 0.6936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0638 (months ) Biowin4 (Primary Survey Model) : 3.3054 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0259 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0204 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): 1.93E-013 Pa (1.45E-015 mm Hg) Log Koa (Koawin est ): 24.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+007 Octanol/air (Koa) model: 4.18E+011 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 = 91.2265 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.407 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.039E+004 Log Koc: 4.309 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 = 1.709 (BCF = 51.17) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 1.34E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.017E+018 hours (3.757E+017 days) Half-Life from Model Lake : 9.837E+019 hours (4.099E+018 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 8.11e-007 2.81 1000 Water 8.53 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.38 1.3e+004 0 Persistence Time: 2.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight