Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
N-Benzyl[(1S,2S)-2-hydroxycycloheptyl]methanaminium
c1ccc(cc1)C[NH2+]C[C@@H]2CCCCC[C@@H]2O
InChI=1S/C15H23NO/c17-15-10-6-2-5-9-14(15)12-16-11-13-7-3-1-4-8-13/h1,3-4,7-8,14-17H,2,5-6,9-12H2/p+1/t14-,15-/m0/s1
MZZVUVBTOHLLKV-GJZGRUSLSA-O
CSID:10061198, http://www.chemspider.com/Chemical-Structure.10061198.html (accessed 11:01, May 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.19 (Adapted Stein & Brown method) Melting Pt (deg C): 109.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.48E-007 (Modified Grain method) Subcooled liquid VP: 3.7E-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): 499.8 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5382.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.367E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -8.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0771 Biowin2 (Non-Linear Model) : 0.9764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8899 (weeks ) Biowin4 (Primary Survey Model) : 3.6887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3707 Biowin6 (MITI Non-Linear Model): 0.1595 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3847 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): 0.000493 Pa (3.7E-006 mm Hg) Log Koa (Koawin est ): 11.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00608 Octanol/air (Koa) model: 0.0681 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.18 Mackay model : 0.327 Octanol/air (Koa) model: 0.845 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.3032 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.185 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2000 Log Koc: 3.301 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 = 1.801 (BCF = 63.31) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.57E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.697E+006 hours (2.374E+005 days) Half-Life from Model Lake : 6.215E+007 hours (2.589E+006 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.00335 2.37 1000 Water 16.6 360 1000 Soil 83 720 1000 Sediment 0.446 3.24e+003 0 Persistence Time: 773 hr
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