Try beta.chemspider
(4-Methylphenyl)(6,8a,10a-trimethyl-1,2,3,3a,3b,4,5,7,8,8a,8b,9,10,10a-tetradecahydrodicyclopenta[a,f]naphthalen-1-yl)methanone
Cc1ccc(cc1)C(=O)C2CCC3C2(CCC4C3CCC5=C(CCC45C)C)C
InChI=1S/C27H36O/c1-17-5-7-19(8-6-17)25(28)24-12-11-22-20-9-10-21-18(2)13-15-26(21,3)23(20)14-16-27(22,24)4/h5-8,20,22-24H,9-16H2,1-4H3
VRYTXPKGLJRHID-UHFFFAOYSA-N
CSID:3387791, http://www.chemspider.com/Chemical-Structure.3387791.html (accessed 06:23, May 19, 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) = 7.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.54 (Adapted Stein & Brown method) Melting Pt (deg C): 183.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-008 (Modified Grain method) Subcooled liquid VP: 6.34E-007 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): 0.0007076 log Kow used: 7.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.22E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.804E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.94 (KowWin est) Log Kaw used: -2.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2619 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8454 (months ) Biowin4 (Primary Survey Model) : 2.9068 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1279 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0188 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): 8.45E-005 Pa (6.34E-007 mm Hg) Log Koa (Koawin est ): 10.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0355 Octanol/air (Koa) model: 0.00637 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.562 Mackay model : 0.74 Octanol/air (Koa) model: 0.338 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.9856 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.937 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.954E+006 Log Koc: 6.470 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 = 2.683 (BCF = 481.5) log Kow used: 7.94 (estimated) Volatilization from Water: Henry LC: 8.22E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 15.8 hours Half-Life from Model Lake : 335.1 hours (13.96 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00444 0.438 1000 Water 1.41 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight