ChemSpider 2D Image | (2R)-2-[(2S)-2-Amino-2-carboxyethyl]-5-oxotetrahydro-2-furancarboxylic acid | C8H11NO6

(2R)-2-[(2S)-2-Amino-2-carboxyethyl]-5-oxotetrahydro-2-furancarboxylic acid

  • Molecular FormulaC8H11NO6
  • Average mass217.176 Da
  • Monoisotopic mass217.058640 Da
  • ChemSpider ID8664351

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-2-[(2S)-2-Amino-2-carboxyethyl]-5-oxotetrahydro-2-furancarbonsäure [German] [ACD/IUPAC Name]
(2R)-2-[(2S)-2-Amino-2-carboxyethyl]-5-oxotetrahydro-2-furancarboxylic acid [ACD/IUPAC Name]
2-Furanpropanoic acid, α-amino-2-carboxytetrahydro-5-oxo-, (αS,2R)- [ACD/Index Name]
Acide (2R)-2-[(2S)-2-amino-2-carboxyéthyl]-5-oxotétrahydro-2-furanecarboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 561.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.3±6.0 kJ/mol
Flash Point: 293.3±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -4.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 77.7±3.0 dyne/cm
Molar Volume: 139.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  1e+006
       log Kow used: -5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1642e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.144E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.08  (KowWin est)
  Log Kaw used:  -14.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9336
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4010  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4243  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9112
   Biowin6 (MITI Non-Linear Model):   0.8686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8447
 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):  3.48E-005 Pa (2.61E-007 mm Hg)
  Log Koa (Koawin est  ): 9.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0862 
       Octanol/air (Koa) model:  0.000344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.757 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.0268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2291 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.38
      Log Koc:  1.093 

 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: -5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.951E+012  hours   (2.479E+011 days)
    Half-Life from Model Lake : 6.491E+013  hours   (2.705E+012 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       4.47e-008       6.23         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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