Try beta.chemspider
10-(5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl)-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one
CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3
HJIKODJJEORHMZ-UHFFFAOYSA-N
CSID:3492097, http://www.chemspider.com/Chemical-Structure.3492097.html (accessed 20:27, Apr 26, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.81 (Adapted Stein & Brown method) Melting Pt (deg C): 267.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-018 (Modified Grain method) Subcooled liquid VP: 2.33E-015 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): 2.021 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 163.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-011 atm-m3/mole Group Method: 1.65E-022 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.646E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -9.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9533 Biowin2 (Non-Linear Model) : 0.7480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4618 (weeks-months) Biowin4 (Primary Survey Model) : 3.5739 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3876 Biowin6 (MITI Non-Linear Model): 0.0242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9741 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): 3.11E-013 Pa (2.33E-015 mm Hg) Log Koa (Koawin est ): 12.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+006 Octanol/air (Koa) model: 0.337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.7841 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.716 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 : 9.457E+004 Log Koc: 4.976 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 = 1.629 (BCF = 42.57) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 1.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.964E+007 hours (2.902E+006 days) Half-Life from Model Lake : 7.597E+008 hours (3.165E+007 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.124 3.43 1000 Water 18.2 900 1000 Soil 81.3 1.8e+003 1000 Sediment 0.432 8.1e+003 0 Persistence Time: 1.12e+003 hr
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