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- 6 of 6 defined stereocentres
Methyl (2S)-[({(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methyl-4-penten-1-yl]-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl}carbonyl)amino](phenyl)acetate
C[C@@H]1CC[C@H]2C(=CCC[C@]2(C)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)OC)[C@@]1(C)CC[C@](C)(C=C)O
InChI=1S/C29H41NO4/c1-7-27(3,33)18-19-28(4)20(2)15-16-23-22(28)14-11-17-29(23,5)26(32)30-24(25(31)34-6)21-12-9-8-10-13-21/h7-10,12-14,20,23-24,33H,1,11,15-19H2,2-6H3,(H,30,32)/t20-,23+,24+,27+,28+,29+/m1/s1
HBPSJAROGOLATN-CWTQLTQFSA-N
CSID:9202210, http://www.chemspider.com/Chemical-Structure.9202210.html (accessed 02:57, Apr 25, 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) = 6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.38 (Adapted Stein & Brown method) Melting Pt (deg C): 250.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-015 (Modified Grain method) Subcooled liquid VP: 6.08E-013 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): 0.006207 log Kow used: 6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18082 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 : 8.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.141E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.17 (KowWin est) Log Kaw used: -11.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4855 Biowin2 (Non-Linear Model) : 0.4423 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6374 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1520 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2549 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8296 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): 8.11E-011 Pa (6.08E-013 mm Hg) Log Koa (Koawin est ): 17.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.7E+004 Octanol/air (Koa) model: 1.05E+005 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 = 154.0061 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.833 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs 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 : 2.276E+005 Log Koc: 5.357 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.528E-003 L/mol-sec Kb Half-Life at pH 8: 2.305 years Kb Half-Life at pH 7: 23.051 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.050 (BCF = 1.123e+004) log Kow used: 6.17 (estimated) Volatilization from Water: Henry LC: 8.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.491E+010 hours (6.214E+008 days) Half-Life from Model Lake : 1.627E+011 hours (6.779E+009 days) Removal In Wastewater Treatment: Total removal: 92.76 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.99 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 0.00532 1.14 1000 Water 1.33 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 52.6 3.89e+004 0 Persistence Time: 9.52e+003 hr
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