Try beta.chemspider
5-(3,4-Dimethoxyphenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
Cc1cccc(c1C)NC(=O)c2cc3n(n2)C(CC(N3)c4ccc(c(c4)OC)OC)C(F)(F)F
InChI=1S/C24H25F3N4O3/c1-13-6-5-7-16(14(13)2)29-23(32)18-12-22-28-17(11-21(24(25,26)27)31(22)30-18)15-8-9-19(33-3)20(10-15)34-4/h5-10,12,17,21,28H,11H2,1-4H3,(H,29,32)
FNNKYUUQJCJFFJ-UHFFFAOYSA-N
CSID:12552354, http://www.chemspider.com/Chemical-Structure.12552354.html (accessed 11:39, Jun 10, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.50 (Adapted Stein & Brown method) Melting Pt (deg C): 258.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-013 (Modified Grain method) Subcooled liquid VP: 8.57E-011 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): 0.2181 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0029133 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.985E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -14.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3508 Biowin2 (Non-Linear Model) : 0.0491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1826 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0030 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1242 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2718 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): 1.14E-008 Pa (8.57E-011 mm Hg) Log Koa (Koawin est ): 19.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 263 Octanol/air (Koa) model: 4.2E+006 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 = 225.7053 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.569 Hrs 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 : 6.926E+004 Log Koc: 4.840 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 = 2.617 (BCF = 414.4) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 2.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.368E+013 hours (1.82E+012 days) Half-Life from Model Lake : 4.765E+014 hours (1.985E+013 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 8.67e-007 1.14 1000 Water 3.76 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 3.59 3.89e+004 0 Persistence Time: 8.38e+003 hr
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