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- 1 of 1 defined stereocentres
(2R)-3-(Allylsulfanyl)-2-amino-1,1-propanediol
OC(O)[C@@H](N)CSCC=C
InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5-6,8-9H,1,3-4,7H2/t5-/m0/s1
WRHLYKLSIBWCTJ-YFKPBYRVSA-N
Date of deprecation: 17:43, Aug 16, 2013 Reason for deprecation: Deprecate record: erroneous structure based on conversion from Wikipedia
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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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.88 (Adapted Stein & Brown method) Melting Pt (deg C): 74.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-005 (Modified Grain method) Subcooled liquid VP: 0.00011 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): 1.513e+005 log Kow used: 0.76 (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 : 2.50E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.281E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -10.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1411 Biowin2 (Non-Linear Model) : 0.9826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1828 (weeks ) Biowin4 (Primary Survey Model) : 3.9144 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5981 Biowin6 (MITI Non-Linear Model): 0.5700 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7786 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): 0.0147 Pa (0.00011 mm Hg) Log Koa (Koawin est ): 11.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000205 Octanol/air (Koa) model: 0.138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00733 Mackay model : 0.0161 Octanol/air (Koa) model: 0.917 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.0527 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.052 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0117 (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: 0.76 (estimated) Volatilization from Water: Henry LC: 2.5E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.992E+009 hours (1.247E+008 days) Half-Life from Model Lake : 3.264E+010 hours (1.36E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 5.75e-006 1.93 1000 Water 36.2 360 1000 Soil 63.7 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 598 hr
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