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- Double-bond stereo
- 8 of 8 defined stereocentres
2-(Dimethylamino)ethyl (2E)-3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]acrylate
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@H]4/C=C/C(=O)OCCN(C)C)O)C)O
InChI=1S/C26H43NO4/c1-24-12-10-20(28)17-19(24)5-7-22-21(24)11-13-25(2)18(9-14-26(22,25)30)6-8-23(29)31-16-15-27(3)4/h6,8,18-22,28,30H,5,7,9-17H2,1-4H3/b8-6+/t18-,19-,20+,21+,22-,24+,25-,26+/m1/s1
LLIUJEHOUCQWGP-JJWMPPHBSA-N
CSID:9011851, http://www.chemspider.com/Chemical-Structure.9011851.html (accessed 06:35, Jun 16, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.45 (Adapted Stein & Brown method) Melting Pt (deg C): 212.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-013 (Modified Grain method) Subcooled liquid VP: 5.82E-011 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): 8.128 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 569.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.91E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.107E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -10.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1170 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6499 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8322 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3976 Biowin6 (MITI Non-Linear Model): 0.0239 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2331 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): 7.76E-009 Pa (5.82E-011 mm Hg) Log Koa (Koawin est ): 14.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 387 Octanol/air (Koa) model: 67.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.5202 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 148.1802 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.866 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] 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 : 4631 Log Koc: 3.666 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.171E-002 L/mol-sec Kb Half-Life at pH 8: 1.876 years Kb Half-Life at pH 7: 18.758 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.342 (BCF = 220) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 7.91E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.541E+009 hours (6.422E+007 days) Half-Life from Model Lake : 1.681E+010 hours (7.006E+008 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.0103 1.7 1000 Water 5.55 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 2.08 3.89e+004 0 Persistence Time: 5.49e+003 hr
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