ChemSpider 2D Image | malonamic acid | C3H5NO3

malonamic acid

  • Molecular FormulaC3H5NO3
  • Average mass103.077 Da
  • Monoisotopic mass103.026939 Da
  • ChemSpider ID67903

More details:






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

219-069-5 [EINECS]
2345-56-4 [RN]
3-Amino-3-oxopropanoic acid [ACD/IUPAC Name]
3-Amino-3-oxopropansäure [German] [ACD/IUPAC Name]
3-oxo-β-alanine|MALONAMIC ACID
Acide 3-amino-3-oxopropanoïque [French] [ACD/IUPAC Name]
malonamic acid
Propanoic acid, 3-amino-3-oxo- [ACD/Index Name]
[2345-56-4] [RN]
2-carbamoylacetic acid
More...

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

30H7L7X07N [DBID]
MFCD00154605 [DBID]
C04131 [DBID]
CHEBI:32384 [DBID]
NSC 1812 [DBID]
NSC1812 [DBID]
UNII:30H7L7X07N [DBID]
UNII-30H7L7X07N [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 424.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±6.0 kJ/mol
Flash Point: 210.4±24.0 °C
Index of Refraction: 1.485
Molar Refractivity: 21.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -3.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 73.5±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) =  -1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000247  (Modified Grain method)
    Subcooled liquid VP: 0.00165 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: -1.91 (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 :   8.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.350E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.91  (KowWin est)
  Log Kaw used:  -11.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9813
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2818  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2900  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7627
   Biowin6 (MITI Non-Linear Model):   0.8808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4810
 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):  0.22 Pa (0.00165 mm Hg)
  Log Koa (Koawin est  ): 9.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  0.000887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000492 
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.0663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0454 E-12 cm3/molecule-sec
      Half-Life =     3.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000791 (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: -1.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.145E+009  hours   (2.977E+008 days)
    Half-Life from Model Lake : 7.794E+010  hours   (3.248E+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       2.93e-006       84.3         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