- 3 of 3 defined stereocentres
1-[(1S,3aR,9bR)-3a-Benzyl-1,2,3a,4,5,9b-hexahydronaphtho[2,1-b]furan-1-yl]-N,N-dimethylmethanamine
CN(C)C[C@H]1CO[C@@]2([C@H]1c3ccccc3CC2)Cc4ccccc4
InChI=1S/C22H27NO/c1-23(2)15-19-16-24-22(14-17-8-4-3-5-9-17)13-12-18-10-6-7-11-20(18)21(19)22/h3-11,19,21H,12-16H2,1-2H3/t19-,21+,22+/m0/s1
GJSRKXXQXWFGIF-KSEOMHKRSA-N
CSID:110720, http://www.chemspider.com/Chemical-Structure.110720.html (accessed 13:40, Mar 29, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.22 (Adapted Stein & Brown method) Melting Pt (deg C): 153.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-007 (Modified Grain method) Subcooled liquid VP: 5.24E-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): 6.529 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-010 atm-m3/mole Group Method: 7.92E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.646E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -7.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1501 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8106 (months ) Biowin4 (Primary Survey Model) : 2.7321 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2050 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1296 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): 0.000699 Pa (5.24E-006 mm Hg) Log Koa (Koawin est ): 12.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00429 Octanol/air (Koa) model: 1.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.134 Mackay model : 0.256 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.7323 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.119 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.57E+005 Log Koc: 5.196 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 = 3.047 (BCF = 1115) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 3.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.386E+006 hours (1.411E+005 days) Half-Life from Model Lake : 3.694E+007 hours (1.539E+006 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.00145 2.24 1000 Water 6.73 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 15.4 1.3e+004 0 Persistence Time: 3.3e+003 hr
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