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- 4 of 4 defined stereocentres
Methyl (1R,4aR,5R,8aR)-5-(2-{2-[(isopropylamino)methyl]-3-furyl}ethyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate
CC(C)NCc1c(cco1)CC[C@@H]2C(=C)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)OC)C
InChI=1S/C25H39NO3/c1-17(2)26-16-21-19(12-15-29-21)9-10-20-18(3)8-11-22-24(20,4)13-7-14-25(22,5)23(27)28-6/h12,15,17,20,22,26H,3,7-11,13-14,16H2,1-2,4-6H3/t20-,22-,24-,25-/m1/s1
LCUKMHPCBNPUCR-NBUHOVDFSA-N
CSID:1403736, http://www.chemspider.com/Chemical-Structure.1403736.html (accessed 13:51, 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) = 7.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.23 (Adapted Stein & Brown method) Melting Pt (deg C): 177.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-008 (Modified Grain method) Subcooled liquid VP: 1.02E-006 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): 0.01409 log Kow used: 7.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.052997 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.938E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.42 (KowWin est) Log Kaw used: -5.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5712 Biowin2 (Non-Linear Model) : 0.4076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9773 (months ) Biowin4 (Primary Survey Model) : 3.1652 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0714 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0092 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): 0.000136 Pa (1.02E-006 mm Hg) Log Koa (Koawin est ): 13.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0221 Octanol/air (Koa) model: 2.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.443 Mackay model : 0.638 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 280.5298 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.452 Min 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): 0.541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.295E+006 Log Koc: 6.361 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 = 4.237 (BCF = 1.724e+004) log Kow used: 7.42 (estimated) Volatilization from Water: Henry LC: 5.6E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.095E+004 hours (873.1 days) Half-Life from Model Lake : 2.288E+005 hours (9531 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 0.0085 0.88 1000 Water 1.45 1.44e+003 1000 Soil 30.7 2.88e+003 1000 Sediment 67.9 1.3e+004 0 Persistence Time: 4.7e+003 hr
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