ChemSpider 2D Image | 2,3-Aziridinedicarboxylic acid | C4H5NO4

2,3-Aziridinedicarboxylic acid

  • Molecular FormulaC4H5NO4
  • Average mass131.087 Da
  • Monoisotopic mass131.021851 Da
  • ChemSpider ID11582505

More details:

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

2,3-Aziridindicarbonsäure [German] [ACD/IUPAC Name]
2,3-Aziridinedicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 2,3-aziridinedicarboxylique [French] [ACD/IUPAC Name]
Aziridine-2,3-dicarboxylic acid
116063-93-5 [RN]
2,3-dicarboxyaziridine
57528-68-4 [RN]
S-2,3-dicarboxyaziridine

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

Density: 1.8±0.1 g/cm3
Boiling Point: 451.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 77.8±6.0 kJ/mol
Flash Point: 226.6±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 24.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.21
ACD/LogD (pH 5.5): -4.60
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: 97 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 93.0±3.0 dyne/cm
Molar Volume: 73.8±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) =  -3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-007  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  8.073e+005
       log Kow used: -3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0765e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.115E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.53  (KowWin est)
  Log Kaw used:  -11.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9843
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6631  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4730  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7427
   Biowin6 (MITI Non-Linear Model):   0.6147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4658
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 7.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  1.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.00088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7057 E-12 cm3/molecule-sec
      Half-Life =     1.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.573
      Log Koc:  0.818 

 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: -3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.164E+009  hours   (1.735E+008 days)
    Half-Life from Model Lake : 4.542E+010  hours   (1.893E+009 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       5.75e-006       33.3         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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