ChemSpider 2D Image | beta-Hydroxyasparagine | C4H8N2O4

β-Hydroxyasparagine

  • Molecular FormulaC4H8N2O4
  • Average mass148.117 Da
  • Monoisotopic mass148.048401 Da
  • ChemSpider ID13122509
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S)-3-Hydroxy-L-asparagin [German] [ACD/IUPAC Name]
(3S)-3-Hydroxy-L-asparagine [ACD/IUPAC Name]
(3S)-3-Hydroxy-L-asparagine [French] [ACD/IUPAC Name]
20790-72-1 [RN]
L-Asparagine, 3-hydroxy-, (3S)- [ACD/Index Name]
β-Hydroxyasparagine
(2S,3S)-2,4-diamino-3-hydroxy-4-oxobutanoic acid
(2S,3S)-2,4-diamino-3-hydroxy-4-oxobutanoic acid; (3S)-3-hydroxy-L-asparagine
(2S,3S)-2-amino-3-carbamoyl-3-hydroxypropanoic acid
(2S,3S)-2-azaniumyl-3-carbamoyl-3-hydroxypropanoate
More...

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

9J17BCS69U [DBID]
UNII:9J17BCS69U [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 510.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.9±6.0 kJ/mol
Flash Point: 262.3±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -4.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 96.0±3.0 dyne/cm
Molar Volume: 91.9±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) =  -5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-011  (Modified Grain method)
    Subcooled liquid VP: 9.76E-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):  1e+006
       log Kow used: -5.52 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.05e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  10500.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.52  (KowWin est)
  Log Kaw used:  -14.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2724
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3667  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3978  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6724
   Biowin6 (MITI Non-Linear Model):   0.6879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4333
 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):  1.3E-005 Pa (9.76E-008 mm Hg)
  Log Koa (Koawin est  ): 9.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.000512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.0393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6966 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -5.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+013  hours   (8.387E+011 days)
    Half-Life from Model Lake : 2.196E+014  hours   (9.149E+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       2.6e-008        3.1          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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