Try beta.chemspider
8-Cyclooctyl-3-(3,4-dimethoxyphenyl)-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidine
Cc1c2c(n3c(n1)c(cn3)c4ccc(c(c4)OC)OC)N(CC2)C5CCCCCCC5
InChI=1S/C25H32N4O2/c1-17-20-13-14-28(19-9-7-5-4-6-8-10-19)25(20)29-24(27-17)21(16-26-29)18-11-12-22(30-2)23(15-18)31-3/h11-12,15-16,19H,4-10,13-14H2,1-3H3
SSQSOHHLWHOEQV-UHFFFAOYSA-N
CSID:2048888, http://www.chemspider.com/Chemical-Structure.2048888.html (accessed 17:11, May 16, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.31 (Adapted Stein & Brown method) Melting Pt (deg C): 232.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-011 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 0.5209 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.434E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -9.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6059 Biowin2 (Non-Linear Model) : 0.3341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8987 (months ) Biowin4 (Primary Survey Model) : 3.1072 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0093 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5438 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): 3.07E-007 Pa (2.3E-009 mm Hg) Log Koa (Koawin est ): 15.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78 Octanol/air (Koa) model: 367 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 279.5073 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.552 Min Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.623E+005 Log Koc: 5.210 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 = 3.492 (BCF = 3105) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 4.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.668E+008 hours (1.112E+007 days) Half-Life from Model Lake : 2.911E+009 hours (1.213E+008 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.00189 0.142 1000 Water 5.5 1.44e+003 1000 Soil 52.5 2.88e+003 1000 Sediment 42 1.3e+004 0 Persistence Time: 3.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight