Try beta.chemspider
11-(Hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethylicosahydro-3(2H)-picenone
CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)C
InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3
NAOCHKKFDYTOII-UHFFFAOYSA-N
CSID:511386, http://www.chemspider.com/Chemical-Structure.511386.html (accessed 16:36, 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) = 7.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.40 (Adapted Stein & Brown method) Melting Pt (deg C): 208.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-012 (Modified Grain method) Subcooled liquid VP: 3.66E-010 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): 0.003122 log Kow used: 7.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-008 atm-m3/mole Group Method: 8.29E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.818E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.30 (KowWin est) Log Kaw used: -5.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4012 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0856 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3956 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3987 Biowin6 (MITI Non-Linear Model): 0.0331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1218 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): 4.88E-008 Pa (3.66E-010 mm Hg) Log Koa (Koawin est ): 12.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 61.5 Octanol/air (Koa) model: 1.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.3743 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.529 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 : 5.195E+005 Log Koc: 5.716 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 = 4.398 (BCF = 2.502e+004) log Kow used: 7.30 (estimated) Volatilization from Water: Henry LC: 8.29E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.486E+006 hours (6.192E+004 days) Half-Life from Model Lake : 1.621E+007 hours (6.755E+005 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.0209 7.06 1000 Water 0.75 4.32e+003 1000 Soil 43.5 8.64e+003 1000 Sediment 55.8 3.89e+004 0 Persistence Time: 1.15e+004 hr
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