- Double-bond stereo
- 9 of 9 defined stereocentres
(1aS,4aS,7S,8aR)-3-[(1R,2R,3R)-3-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-2-methyl-2-(2-oxoethyl)cyclopentyl]-4a-methyl-4-oxo-4,4a,5,6,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-7-yl acetate
O=CC[C@]4(C)[C@@H]([C@@H](/C=C/[C@H](C)C(C)C)C)CC[C@H]4C=1C(=O)[C@]3(CC[C@H](OC(=O)C)C[C@@]32O[C@H]2C=1)C
InChI=1S/C30H44O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(28(24,6)14-15-31)23-16-26-30(35-26)17-22(34-21(5)32)12-13-29(30,7)27(23)33/h8-9,15-16,18-20,22,24-26H,10-14,17H2,1-7H3/b9-8+/t19-,20+,22-,24+,25-,26-,28+,29+,30-/m0/s1
IGQJOYAWRCPQQD-TUGCDPTMSA-N
CSID:8847867, http://www.chemspider.com/Chemical-Structure.8847867.html (accessed 18:51, Apr 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) = 7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.32 (Adapted Stein & Brown method) Melting Pt (deg C): 222.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.52E-011 (Modified Grain method) Subcooled liquid VP: 8.37E-009 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): 0.000757 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0046929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Epoxides Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.493E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (KowWin est) Log Kaw used: -9.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0833 Biowin2 (Non-Linear Model) : 0.1590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6231 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0818 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4147 Biowin6 (MITI Non-Linear Model): 0.0343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2127 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): 1.12E-006 Pa (8.37E-009 mm Hg) Log Koa (Koawin est ): 16.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69 Octanol/air (Koa) model: 1.55E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.2354 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 193.8354 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.689 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.662 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.08E+004 Log Koc: 4.318 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 Total Ka (acid-catalyzed) at 25 deg C : 1.303E+008 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 3.055E+007 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.053 seconds [cis-isomer] Ka Half-Life at pH 7: 0.227 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.656 (BCF = 4.531e+004) log Kow used: 7.11 (estimated) Volatilization from Water: Henry LC: 5.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.573E+008 hours (1.072E+007 days) Half-Life from Model Lake : 2.807E+009 hours (1.169E+008 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.000582 0.682 1000 Water 0.677 4.32e+003 1000 Soil 50.8 8.64e+003 1000 Sediment 48.5 3.89e+004 0 Persistence Time: 1.37e+004 hr
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