Try beta.chemspider
4,4,6a,6b,11,11,14b-Heptamethyl-12-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,14,14a,14b-octadecahydro-3-picenyl acetate
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5=C4C(=O)C(CC5)(C)C)C)C)C
InChI=1S/C31H46O3/c1-19(32)34-24-14-16-29(6)22(28(24,4)5)13-18-31(8)23(29)10-9-21-25-20(12-17-30(21,31)7)11-15-27(2,3)26(25)33/h9,22-24H,10-18H2,1-8H3
DGVFTMGMNOPTRX-UHFFFAOYSA-N
CSID:253669, http://www.chemspider.com/Chemical-Structure.253669.html (accessed 00:31, May 20, 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) = 10.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.63 (Adapted Stein & Brown method) Melting Pt (deg C): 211.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-010 (Modified Grain method) Subcooled liquid VP: 3.15E-008 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): 2.882e-006 log Kow used: 10.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3364e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.989E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.08 (KowWin est) Log Kaw used: -4.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2133 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2249 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6139 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3476 Biowin6 (MITI Non-Linear Model): 0.0230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7270 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): 4.2E-006 Pa (3.15E-008 mm Hg) Log Koa (Koawin est ): 14.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.714 Octanol/air (Koa) model: 42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.3477 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.989 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.545E+006 Log Koc: 6.406 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.591 (BCF = 3.904) log Kow used: 10.08 (estimated) Volatilization from Water: Henry LC: 1.72E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 737.6 hours (30.73 days) Half-Life from Model Lake : 8227 hours (342.8 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.000489 0.109 1000 Water 0.751 4.32e+003 1000 Soil 39.2 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 1.06e+004 hr
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