ChemSpider 2D Image | MFCD00055782 | C8H13NO6

MFCD00055782

  • Molecular FormulaC8H13NO6
  • Average mass219.192 Da
  • Monoisotopic mass219.074280 Da
  • ChemSpider ID388523

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1492-23-5 [RN]
Butanedioic acid, mono[(3S)-3-amino-3-carboxypropyl] ester [ACD/Index Name]
MFCD00055782
O-(3-Carboxypropanoyl)-L-homoserin [German] [ACD/IUPAC Name]
O-(3-Carboxypropanoyl)-L-homoserine [ACD/IUPAC Name]
O-(3-Carboxypropanoyl)-L-homosérine [French] [ACD/IUPAC Name]
O-Succinyl-L-homoserine
(2S)-2-amino-4-(3-carboxypropanoyloxy)butanoic acid
(2S)-2-amino-4-[(3-carboxypropanoyl)oxy]butanoic acid
(S)-2-amino-4-((3-carboxypropanoyl)oxy)butanoic acid
More...

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

bmse000058 [DBID]
C01118 [DBID]
CHEBI:16160 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 492.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.2±6.0 kJ/mol
Flash Point: 251.8±28.7 °C
Index of Refraction: 1.516
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): -3.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 157.4±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) =  -3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-006 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):  5.201e+005
       log Kow used: -3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92743 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 :   4.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.475E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.80  (KowWin est)
  Log Kaw used:  -14.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1166
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6086  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5749  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9464
   Biowin6 (MITI Non-Linear Model):   0.9044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4969
 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):  0.000353 Pa (2.65E-006 mm Hg)
  Log Koa (Koawin est  ): 10.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00849 
       Octanol/air (Koa) model:  0.0204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.62 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1527 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.31
      Log Koc:  1.124 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.490E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.098  days   
  Kb Half-Life at pH 7:       2.932  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.86E+013  hours   (7.751E+011 days)
    Half-Life from Model Lake : 2.029E+014  hours   (8.455E+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       2.85e-009       5.95         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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