- 3 of 3 defined stereocentres
(1S,3aR,9bR)-3a-Benzyl-1-[(dimethylamino)methyl]-3a,4,5,9b-tetrahydronaphtho[2,1-b]furan-2(1H)-one
CN(C)C[C@@H]1[C@@H]2c3ccccc3CC[C@@]2(OC1=O)Cc4ccccc4
InChI=1S/C22H25NO2/c1-23(2)15-19-20-18-11-7-6-10-17(18)12-13-22(20,25-21(19)24)14-16-8-4-3-5-9-16/h3-11,19-20H,12-15H2,1-2H3/t19-,20+,22-/m1/s1
UOJPFYJGVXXLTP-RZUBCFFCSA-N
CSID:169482, http://www.chemspider.com/Chemical-Structure.169482.html (accessed 01:49, Apr 20, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.39 (Adapted Stein & Brown method) Melting Pt (deg C): 177.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-009 (Modified Grain method) Subcooled liquid VP: 2.42E-007 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): 62.06 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4567 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 : 3.78E-010 atm-m3/mole Group Method: 1.77E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.438E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -7.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6649 Biowin2 (Non-Linear Model) : 0.8709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9286 (months ) Biowin4 (Primary Survey Model) : 2.9506 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0759 Biowin6 (MITI Non-Linear Model): 0.0298 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5805 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): 3.23E-005 Pa (2.42E-007 mm Hg) Log Koa (Koawin est ): 11.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.093 Octanol/air (Koa) model: 0.0662 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.771 Mackay model : 0.881 Octanol/air (Koa) model: 0.841 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.0605 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.336 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.343E+005 Log Koc: 5.370 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.090 (BCF = 123.1) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.77E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.058E+008 hours (2.524E+007 days) Half-Life from Model Lake : 6.609E+009 hours (2.754E+008 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 4.6e-005 2.67 1000 Water 9 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 2.85e+003 hr
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