ChemSpider 2D Image | 2-Carbamoyl-1,3-dioxolane-2-carboxylic acid | C5H7NO5

2-Carbamoyl-1,3-dioxolane-2-carboxylic acid

  • Molecular FormulaC5H7NO5
  • Average mass161.113 Da
  • Monoisotopic mass161.032425 Da
  • ChemSpider ID14203548

More details:






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

1,3-Dioxolane-2-carboxylic acid, 2-(aminocarbonyl)- [ACD/Index Name]
2-Carbamoyl-1,3-dioxolan-2-carbonsäure [German] [ACD/IUPAC Name]
2-Carbamoyl-1,3-dioxolane-2-carboxylic acid [ACD/IUPAC Name]
Acide 2-carbamoyl-1,3-dioxolane-2-carboxylique [French] [ACD/IUPAC Name]
1,3-DIOXOLANE-2-CARBOXYLIC ACID 2-(AMINOCARBONYL)-
1,3-Dioxolane-2-carboxylic acid, 2-(aminocarbonyl)- (9CI)
1,3-Dioxolane-2-carboxylicacid,2-(aminocarbonyl)-(9CI)
137307-56-3 [RN]
MFCD18805876

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

Density: 1.6±0.1 g/cm3
Boiling Point: 495.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.6±6.0 kJ/mol
Flash Point: 253.5±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -4.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 75.7±3.0 dyne/cm
Molar Volume: 99.9±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) =  -1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-006  (Modified Grain method)
    Subcooled liquid VP: 8.29E-005 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: -1.97 (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 :   1.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.97  (KowWin est)
  Log Kaw used:  -14.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0750
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9241  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6506
   Biowin6 (MITI Non-Linear Model):   0.6348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6338
 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):  0.0111 Pa (8.29E-005 mm Hg)
  Log Koa (Koawin est  ): 12.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00971 
       Mackay model           :  0.0213 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4900 E-12 cm3/molecule-sec
      Half-Life =     0.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0155 (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: -1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.175E+012  hours   (1.74E+011 days)
    Half-Life from Model Lake : 4.555E+013  hours   (1.898E+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       4.24e-009       22.3         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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