ChemSpider 2D Image | N,N'-Dimethylcarbodiimide | C3H6N2

N,N'-Dimethylcarbodiimide

  • Molecular FormulaC3H6N2
  • Average mass70.093 Da
  • Monoisotopic mass70.053101 Da
  • ChemSpider ID9963797

More details:






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

Methanamine, N,N'-methanetetraylbis- [ACD/Index Name]
N,N'-Dimethylcarbodiimid [German] [ACD/IUPAC Name]
N,N'-Dimethylcarbodiimide [ACD/IUPAC Name]
N,N'-Diméthylcarbodiimide [French] [ACD/IUPAC Name]
4852-30-6 [RN]
dimethylcarbodiimide

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

Density: 0.8±0.1 g/cm3
Boiling Point: 50.6±9.0 °C at 760 mmHg
Vapour Pressure: 298.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.2±3.0 kJ/mol
Flash Point: -25.0±19.6 °C
Index of Refraction: 1.418
Molar Refractivity: 22.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.95
ACD/KOC (pH 5.5): 124.69
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.95
ACD/KOC (pH 7.4): 124.69
Polar Surface Area: 25 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 24.3±7.0 dyne/cm
Molar Volume: 87.7±7.0 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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  63.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -109.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  174  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1487
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2516.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -1.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.8822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0443  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5044
   Biowin6 (MITI Non-Linear Model):   0.6320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  2.28E+004 Pa (171 mm Hg)
  Log Koa (Koawin est  ): 4.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-010 
       Octanol/air (Koa) model:  3.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-009 
       Mackay model           :  1.05E-008 
       Octanol/air (Koa) model:  2.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2720 E-12 cm3/molecule-sec
      Half-Life =    39.323 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.64E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 1.066 (BCF = 11.65)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.386  hours
    Half-Life from Model Lake :      96.23  hours   (4.01 days)

 Removal In Wastewater Treatment:
    Total removal:              15.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.28  percent
    Total to Air:               12.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.6            944          1000       
   Water     25.2            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 336 hr




                    

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