ChemSpider 2D Image | N,N'-Dimethyldicarbonimidic diamide | C4H9N3O2

N,N'-Dimethyldicarbonimidic diamide

  • Molecular FormulaC4H9N3O2
  • Average mass131.133 Da
  • Monoisotopic mass131.069473 Da
  • ChemSpider ID222487

More details:

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

Diamide N,N'-diméthyldicarbonimidique [French] [ACD/IUPAC Name]
Imidodicarbonic diamide, N,N'-dimethyl- [ACD/Index Name]
N,N'-Dimethyldicarbonimidic diamide [ACD/IUPAC Name]
N,N'-Dimethyldikohlenstoffimiddiamid [German] [ACD/IUPAC Name]
1,5-Dimethylbiuret
16791-94-9 [RN]
Bis(methylaminocarbonyl)amine
IMIDODICARBONICDIAMIDE, N,N'-DIMETHYL-
MFCD12974444

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

NSC77157 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.458
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.76
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.66
Polar Surface Area: 70 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 115.3±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000214 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):  1.117e+004
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15825 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.229E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -10.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6851
   Biowin2 (Non-Linear Model)     :   0.7589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3228
   Biowin6 (MITI Non-Linear Model):   0.2277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0285 Pa (0.000214 mm Hg)
  Log Koa (Koawin est  ): 9.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.00208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00378 
       Mackay model           :  0.00834 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1152 E-12 cm3/molecule-sec
      Half-Life =     2.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.82
      Log Koc:  0.765 

 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.87E+008  hours   (2.862E+007 days)
    Half-Life from Model Lake : 7.494E+009  hours   (3.123E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.31e-005       62.4         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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