Try beta.chemspider
- 3 of 11 defined stereocentres
(3aR,8aR,9aR)-8a-Methyl-5-methylene-3-({[1-(tricyclo[4.3.1.0~3,8~]dec-7-yl)ethyl]amino}methyl)decahydronaphtho[2,3-b]furan-2(3H)-one
CC(C1C2CCC3C1CC(C3)C2)NCC4[C@H]5CC6C(=C)CCC[C@@]6(C[C@H]5OC4=O)C
InChI=1S/C27H41NO2/c1-15-5-4-8-27(3)13-24-21(12-23(15)27)22(26(29)30-24)14-28-16(2)25-19-7-6-18-9-17(10-19)11-20(18)25/h16-25,28H,1,4-14H2,2-3H3/t16?,17?,18?,19?,20?,21-,22?,23?,24-,25?,27-/m1/s1
FFBZDXFXMPXMPT-REMQZQDNSA-N
CSID:17462420, http://www.chemspider.com/Chemical-Structure.17462420.html (accessed 00:41, May 8, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.95 (Adapted Stein & Brown method) Melting Pt (deg C): 203.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-010 (Modified Grain method) Subcooled liquid VP: 3.9E-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): 0.1113 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024056 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 : 1.73E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.462E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -5.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6957 Biowin2 (Non-Linear Model) : 0.6524 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2420 (months ) Biowin4 (Primary Survey Model) : 3.3727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2534 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4401 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): 5.2E-006 Pa (3.9E-008 mm Hg) Log Koa (Koawin est ): 11.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.577 Octanol/air (Koa) model: 0.0676 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.844 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.4439 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 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): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.456E+006 Log Koc: 6.737 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 = 4.147 (BCF = 1.402e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 1.73E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6868 hours (286.2 days) Half-Life from Model Lake : 7.51E+004 hours (3129 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.0141 1.32 1000 Water 2.26 1.44e+003 1000 Soil 34.6 2.88e+003 1000 Sediment 63.2 1.3e+004 0 Persistence Time: 4.19e+003 hr
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