Try beta.chemspider
- 3 of 5 defined stereocentres
(3aR,8aR,9aR)-3-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
C[C@]12CCCC(=C)C1C[C@H]3[C@@H](C2)OC(=O)C3CNCCc4ccc(c(c4)OC)OC
InChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12,18-20,23,26H,1,5-6,9-11,13-15H2,2-4H3/t18-,19?,20?,23-,25-/m1/s1
VYLLNFJEMQLLQV-UKKDBOLMSA-N
CSID:17462351, http://www.chemspider.com/Chemical-Structure.17462351.html (accessed 22:00, Apr 23, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.11 (Adapted Stein & Brown method) Melting Pt (deg C): 220.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-008 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): 10.33 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038171 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 : 3.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.646E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -8.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0132 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0467 (months ) Biowin4 (Primary Survey Model) : 3.4556 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5467 Biowin6 (MITI Non-Linear Model): 0.0885 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0229 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 12.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 1.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5987 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 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 Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.894E+005 Log Koc: 5.461 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 = 2.362 (BCF = 229.9) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 3.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.554E+007 hours (1.481E+006 days) Half-Life from Model Lake : 3.877E+008 hours (1.616E+007 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 0.0118 1.21 1000 Water 10.2 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 2.92 1.3e+004 0 Persistence Time: 2.32e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight