ChemSpider 2D Image | (2Z)-2-(Acetamidomethylene)-3-(hydroxymethyl)succinic acid | C8H11NO6

(2Z)-2-(Acetamidomethylene)-3-(hydroxymethyl)succinic acid

  • Molecular FormulaC8H11NO6
  • Average mass217.176 Da
  • Monoisotopic mass217.058640 Da
  • ChemSpider ID389378

More details:

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

(2Z)-2-(Acetamidomethylen)-3-(hydroxymethyl)bernsteinsäure [German] [ACD/IUPAC Name]
(2Z)-2-(Acetamidomethylene)-3-(hydroxymethyl)succinic acid [ACD/IUPAC Name]
Acide (2Z)-2-(acétamidométhylène)-3-(hydroxyméthyl)succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[(acetylamino)methylene]-3-(hydroxymethyl)-, (2Z)- [ACD/Index Name]
2-(Acetamidomethylene)-3-(hydroxymethyl)succinate
2-(acetamidomethylidene)-3-(hydroxymethyl)butanedioic acid
2-(hydroxymethyl)-3-(acetamidomethylene)succinate
3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid
95735-51-6 [RN]
BUTANEDIOIC ACID, [(ACETYLAMINO)METHYLENE](HYDROXYMETHYL)-
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 666.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±6.0 kJ/mol
Flash Point: 356.6±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 147.1±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) =  -3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-011  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  1e+006
       log Kow used: -3.00 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.458E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.00  (KowWin est)
  Log Kaw used:  -20.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1584
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5542  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6404  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7215
   Biowin6 (MITI Non-Linear Model):   0.6884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4816
 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):  2.04E-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 17.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  5.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8415 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.162 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.569E+018  hours   (3.154E+017 days)
    Half-Life from Model Lake : 8.257E+019  hours   (3.44E+018 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       3.08e-012       6.19         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


Advertisement