Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,2R,3S,4S,5r)-5-(Benzylamino)-1,2,3,4-cyclopentanetetrol
c1ccc(cc1)CN[C@H]2[C@H]([C@H]([C@H]([C@H]2O)O)O)O
InChI=1S/C12H17NO4/c14-9-8(10(15)12(17)11(9)16)13-6-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9+,10-,11+,12-
AQARFUBRAYWQBH-NMZKHRHQSA-N
CSID:10160311, http://www.chemspider.com/Chemical-Structure.10160311.html (accessed 15:28, 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) = -0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.27 (Adapted Stein & Brown method) Melting Pt (deg C): 162.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-010 (Modified Grain method) Subcooled liquid VP: 4.45E-009 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): 7.992e+005 log Kow used: -0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.815E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.54 (KowWin est) Log Kaw used: -12.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5505 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3567 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0685 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7258 Biowin6 (MITI Non-Linear Model): 0.3056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4754 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): 5.93E-007 Pa (4.45E-009 mm Hg) Log Koa (Koawin est ): 12.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06 Octanol/air (Koa) model: 0.526 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.8584 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (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: -0.54 (estimated) Volatilization from Water: Henry LC: 3.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.753E+011 hours (1.147E+010 days) Half-Life from Model Lake : 3.003E+012 hours (1.251E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.65e-005 2.12 1000 Water 34.3 208 1000 Soil 65.6 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 388 hr
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