ChemSpider 2D Image | ON9125000 | C3H6N2O2

ON9125000

  • Molecular FormulaC3H6N2O2
  • Average mass102.092 Da
  • Monoisotopic mass102.042931 Da
  • ChemSpider ID7623

More details:

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

108-13-4 [RN]
203-553-8 [EINECS]
Malonamid [German] [ACD/IUPAC Name]
Malonamide [ACD/IUPAC Name]
Malonamide [French] [ACD/IUPAC Name]
Malonic acid diamide
MALONIC DIAMIDE
Malonodiamide
Methylenebisformamide
METHYLENEDIFORMAMIDE
More...

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

129593_ALDRICH [DBID]
63340_FLUKA [DBID]
AI3-24284 [DBID]
AIDS018445 [DBID]
AIDS-018445 [DBID]
NSC 2134 [DBID]
NSC2134 [DBID]
ZINC01238428 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17939

    • Chemical Class:

      A dicarboxylic acid diamide that is malonic acid in which both carboxy groups have been replaced by carbamoyl groups. ChEBI CHEBI:48537
  • Gas Chromatography

    • Retention Index (Kovats):

      1138 (estimated with error: 83) NIST Spectra mainlib_230068, replib_291711

    • Retention Index (Normal Alkane):

      1125 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>3C/min =>175C =>15C/min => 300C (15min); CAS no: 108134; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Touafek, O.; Nacer, A.; Kabouche, A.; Kabouche, Z., Analysis of the Essential Oil of Algerian Hypericum perfoliatum (L), Flavour Fragr. J., 20, 2005, 669-670.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.5±24.0 °C
Index of Refraction: 1.491
Molar Refractivity: 23.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.54
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.38
ACD/LogD (pH 7.4): -1.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.35
Polar Surface Area: 86 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 79.7±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) =  -2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000274 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):  4.116e+005
       log Kow used: -2.18 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.865E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.18  (KowWin est)
  Log Kaw used:  -9.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1192
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8651  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1113  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7111
   Biowin6 (MITI Non-Linear Model):   0.8556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2737
 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):  0.0365 Pa (0.000274 mm Hg)
  Log Koa (Koawin est  ): 7.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-005 
       Octanol/air (Koa) model:  1.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00296 
       Mackay model           :  0.00653 
       Octanol/air (Koa) model:  0.00118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5254 E-12 cm3/molecule-sec
      Half-Life =     2.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.605
      Log Koc:  0.663 

 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: -2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.199E+008  hours   (9.163E+006 days)
    Half-Life from Model Lake : 2.399E+009  hours   (9.996E+007 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       6.36e-005       56.7         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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