Try beta.chemspider
(2,8-Dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanone
Cc1ccc2c(c1)C3CN(CCC3N2C(=O)c4cn(nc4c5ccc(cc5)OC)c6ccccc6)C
InChI=1S/C30H30N4O2/c1-20-9-14-27-24(17-20)25-18-32(2)16-15-28(25)34(27)30(35)26-19-33(22-7-5-4-6-8-22)31-29(26)21-10-12-23(36-3)13-11-21/h4-14,17,19,25,28H,15-16,18H2,1-3H3
CCVGPSSIPPYTFZ-UHFFFAOYSA-N
CSID:2707607, http://www.chemspider.com/Chemical-Structure.2707607.html (accessed 07:28, Jul 9, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.92 (Adapted Stein & Brown method) Melting Pt (deg C): 280.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-015 (Modified Grain method) Subcooled liquid VP: 4.59E-012 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): 0.08277 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041017 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.196E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -17.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8939 Biowin2 (Non-Linear Model) : 0.8679 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6467 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0196 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2637 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5839 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): 6.12E-010 Pa (4.59E-012 mm Hg) Log Koa (Koawin est ): 22.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9E+003 Octanol/air (Koa) model: 6.04E+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 = 148.4979 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.864 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 : 7.277E+005 Log Koc: 5.862 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 = 2.973 (BCF = 940.2) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 5.86E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.186E+016 hours (9.107E+014 days) Half-Life from Model Lake : 2.384E+017 hours (9.935E+015 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 3.47e-008 1.73 1000 Water 3.25 4.32e+003 1000 Soil 87.4 8.64e+003 1000 Sediment 9.38 3.89e+004 0 Persistence Time: 8.98e+003 hr
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