Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,2S,4S)-2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid
C1C[C@@H]2C[C@H]1C[C@]2(C(=O)O)N
InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)/t5-,6+,8-/m0/s1
MPUVBVXDFRDIPT-BBVRLYRLSA-N
CSID:10826357, http://www.chemspider.com/Chemical-Structure.10826357.html (accessed 18:02, May 16, 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) = -1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.82 (Adapted Stein & Brown method) Melting Pt (deg C): 298.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-010 (Modified Grain method) Subcooled liquid VP: 8.3E-007 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): 7685 log Kow used: -1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6038.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.974E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.29 (KowWin est) Log Kaw used: -7.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7162 Biowin2 (Non-Linear Model) : 0.6973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0331 (weeks ) Biowin4 (Primary Survey Model) : 3.8992 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6363 Biowin6 (MITI Non-Linear Model): 0.4954 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4648 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000111 Pa (8.3E-007 mm Hg) Log Koa (Koawin est ): 6.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0271 Octanol/air (Koa) model: 2.56E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.495 Mackay model : 0.684 Octanol/air (Koa) model: 2.05E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7692 E-12 cm3/molecule-sec Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -1.29 (estimated) Volatilization from Water: Henry LC: 1.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.078E+005 hours (2.533E+004 days) Half-Life from Model Lake : 6.631E+006 hours (2.763E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0858 9.24 1000 Water 39.6 360 1000 Soil 60.2 720 1000 Sediment 0.0724 3.24e+003 0 Persistence Time: 552 hr
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