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- Double-bond stereo
(6Z)-1,13a-Dihydroxy-11-isopropyl-4,7,8a-trimethyl-13-methylene-2-oxo-1,2,4,4a,5,7a,8,8a,9,10,11,11a,12,12a,13,13a-hexadecahydroindeno[5',6':4,5]cycloocta[1,2-c]pyran-10-yl ethylcarbamate
O=C3OC(C2C\C=C(/C4CC1(C)CC(OC(=O)NCC)C(C(C)C)C1CC4/C(=C)C2(O)C3O)C)C
InChI=1S/C28H43NO6/c1-8-29-26(32)35-22-13-27(7)12-19-15(4)9-10-20-17(6)34-25(31)24(30)28(20,33)16(5)18(19)11-21(27)23(22)14(2)3/h9,14,17-24,30,33H,5,8,10-13H2,1-4,6-7H3,(H,29,32)/b15-9-
HQDZERKLCRSIET-DHDCSXOGSA-N
CSID:8089090, http://www.chemspider.com/Chemical-Structure.8089090.html (accessed 14:43, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.57 (Adapted Stein & Brown method) Melting Pt (deg C): 255.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-016 (Modified Grain method) Subcooled liquid VP: 6.74E-014 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): 0.06825 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.954E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -8.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5590 Biowin2 (Non-Linear Model) : 0.2343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9463 (months ) Biowin4 (Primary Survey Model) : 3.3864 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0503 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5301 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): 8.99E-012 Pa (6.74E-014 mm Hg) Log Koa (Koawin est ): 13.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.34E+005 Octanol/air (Koa) model: 13.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.9999 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Reaction With Nitrate Radicals May Be Important! 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 : 6572 Log Koc: 3.818 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 = 2.985 (BCF = 966.2) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 2.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.711E+007 hours (1.963E+006 days) Half-Life from Model Lake : 5.139E+008 hours (2.141E+007 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.00983 0.42 1000 Water 10.3 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 19.7 1.3e+004 0 Persistence Time: 2.01e+003 hr
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