Try beta.chemspider
- 3 of 4 defined stereocentres
Methyl (1S,4aR,5S)-5-[2-(2-{[benzoyl(methyl)amino]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate
C[C@]12CCC[C@](C1CCC(=C)[C@@H]2CCc3ccoc3CN(C)C(=O)c4ccccc4)(C)C(=O)OC
InChI=1S/C30H39NO4/c1-21-12-15-26-29(2,17-9-18-30(26,3)28(33)34-5)24(21)14-13-22-16-19-35-25(22)20-31(4)27(32)23-10-7-6-8-11-23/h6-8,10-11,16,19,24,26H,1,9,12-15,17-18,20H2,2-5H3/t24-,26?,29+,30-/m0/s1
MZBVEIDYCNWRKM-VNRSTCIESA-N
CSID:17463212, http://www.chemspider.com/Chemical-Structure.17463212.html (accessed 17:02, May 21, 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) = 7.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.81 (Adapted Stein & Brown method) Melting Pt (deg C): 236.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.29E-012 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 0.0004667 log Kow used: 7.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00029113 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.817E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.41 (KowWin est) Log Kaw used: -9.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7194 Biowin2 (Non-Linear Model) : 0.8729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7525 (months ) Biowin4 (Primary Survey Model) : 3.2225 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0298 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7679 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): 1.85E-007 Pa (1.39E-009 mm Hg) Log Koa (Koawin est ): 16.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.2 Octanol/air (Koa) model: 7.57E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.6315 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.584E+006 Log Koc: 6.747 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.247 (BCF = 1.767e+004) log Kow used: 7.41 (estimated) Volatilization from Water: Henry LC: 2.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.272E+007 hours (2.614E+006 days) Half-Life from Model Lake : 6.843E+008 hours (2.851E+007 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00888 1.15 1000 Water 1.4 1.44e+003 1000 Soil 33 2.88e+003 1000 Sediment 65.6 1.3e+004 0 Persistence Time: 4.93e+003 hr
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