Try beta.chemspider
- 2 of 3 defined stereocentres
(1R,6S)-N,N-Dibenzylbicyclo[4.1.0]heptan-7-amine
c1ccc(cc1)CN(Cc2ccccc2)C3[C@H]4[C@@H]3CCCC4
InChI=1S/C21H25N/c1-3-9-17(10-4-1)15-22(16-18-11-5-2-6-12-18)21-19-13-7-8-14-20(19)21/h1-6,9-12,19-21H,7-8,13-16H2/t19-,20+,21?
KCGBZCAXHKGXDQ-WCRBZPEASA-N
CSID:1150607, http://www.chemspider.com/Chemical-Structure.1150607.html (accessed 12:55, Apr 25, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.01 (Adapted Stein & Brown method) Melting Pt (deg C): 130.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-006 (Modified Grain method) Subcooled liquid VP: 1.62E-005 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): 1.15 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.702E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -4.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6597 Biowin2 (Non-Linear Model) : 0.5611 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3443 (weeks-months) Biowin4 (Primary Survey Model) : 3.1490 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1527 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1331 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): 0.00216 Pa (1.62E-005 mm Hg) Log Koa (Koawin est ): 10.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00139 Octanol/air (Koa) model: 0.0216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0478 Mackay model : 0.1 Octanol/air (Koa) model: 0.634 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.4051 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.291 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.276E+005 Log Koc: 5.357 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 = 3.886 (BCF = 7687) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 2.53E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3952 hours (164.7 days) Half-Life from Model Lake : 4.326E+004 hours (1803 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.0471 2.58 1000 Water 4.24 900 1000 Soil 36.7 1.8e+003 1000 Sediment 59 8.1e+003 0 Persistence Time: 2.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight