- Double-bond stereo
Ethyl (2E,4Z)-5-(3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-ethoxy-2,4-pentadienoate
CCOC(=O)/C=C/C=C(/C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)\OCC
InChI=1S/C30H44O5/c1-6-33-27(9-8-10-28(32)34-7-2)26-14-13-24-23-12-11-21-19-22(35-20(3)31)15-17-29(21,4)25(23)16-18-30(24,26)5/h8-11,22-26H,6-7,12-19H2,1-5H3/b10-8+,27-9-
FONXZLHEFBEFHQ-FAXGNZCJSA-N
CSID:4528909, http://www.chemspider.com/Chemical-Structure.4528909.html (accessed 18:38, 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) = 7.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.47 (Adapted Stein & Brown method) Melting Pt (deg C): 192.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-010 (Modified Grain method) Subcooled liquid VP: 4.01E-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): 0.000513 log Kow used: 7.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041287 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.764E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.31 (KowWin est) Log Kaw used: -4.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1499 Biowin2 (Non-Linear Model) : 0.0697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9756 (months ) Biowin4 (Primary Survey Model) : 3.2898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4401 Biowin6 (MITI Non-Linear Model): 0.0274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1488 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): 5.35E-006 Pa (4.01E-008 mm Hg) Log Koa (Koawin est ): 12.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.561 Octanol/air (Koa) model: 0.267 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.4254 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.619 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 33.718750 E-17 cm3/molecule-sec Half-Life = 0.034 Days (at 7E11 mol/cm3) Half-Life = 48.941 Min Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.299E+005 Log Koc: 5.633 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.150E-002 L/mol-sec Kb Half-Life at pH 8: 112.202 days Kb Half-Life at pH 7: 3.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.385 (BCF = 2.428e+004) log Kow used: 7.31 (estimated) Volatilization from Water: Henry LC: 4.59E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2810 hours (117.1 days) Half-Life from Model Lake : 3.084E+004 hours (1285 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 0.00496 0.492 1000 Water 1.48 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight