Try beta.chemspider
- 5 of 5 defined stereocentres
(1S,2R,3R,5R,6S)-2-Amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
O=C(O)[C@@H]1[C@H]2[C@](N)(C(=O)O)[C@H](O)C[C@@H]12
InChI=1S/C8H11NO5/c9-8(7(13)14)3(10)1-2-4(5(2)8)6(11)12/h2-5,10H,1,9H2,(H,11,12)(H,13,14)/t2-,3+,4-,5-,8-/m0/s1
NTPXNEQCDPWJQA-AZDHXYLBSA-N
CSID:7969990, http://www.chemspider.com/Chemical-Structure.7969990.html (accessed 14:03, May 17, 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) = -3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.58 (Adapted Stein & Brown method) Melting Pt (deg C): 296.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-011 (Modified Grain method) Subcooled liquid VP: 2.65E-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): 2.831e+005 log Kow used: -3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19564 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 : 2.45E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.338E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.38 (KowWin est) Log Kaw used: -16.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9258 Biowin2 (Non-Linear Model) : 0.8746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4561 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3479 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8075 Biowin6 (MITI Non-Linear Model): 0.4562 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2232 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): 3.53E-006 Pa (2.65E-008 mm Hg) Log Koa (Koawin est ): 13.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.849 Octanol/air (Koa) model: 10.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.7953 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.308 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (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: -3.38 (estimated) Volatilization from Water: Henry LC: 2.45E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.39E+015 hours (1.412E+014 days) Half-Life from Model Lake : 3.698E+016 hours (1.541E+015 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 6.5e-010 8.62 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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