ChemSpider 2D Image | N,N-Bis[(~2~H_3_)methyl](~2~H)formamide | C3D7NO


  • Molecular FormulaC3D7NO
  • Average mass80.137 Da
  • Monoisotopic mass80.096703 Da
  • ChemSpider ID70601
  • Non-standard isotope - Non-standard isotope

More details:

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

Formamide-d, N,N-dimethyl-d3- [ACD/Index Name]
N,N-Bis[(2H3)methyl](2H)formamid [German] [ACD/IUPAC Name]
N,N-Bis[(2H3)methyl](2H)formamide [ACD/IUPAC Name]
N,N-Bis[(2H3)méthyl](2H)formamide [French] [ACD/IUPAC Name]
Dimethyl formamide-d7
Dimethylformamide D7 >99.5%
Formamide-1-d, N,N-di(methyl-d(sub 3))-

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


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

Density: 0.9±0.1 g/cm3
Boiling Point: 153.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 57.8±0.0 °C
Index of Refraction: 1.396
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.96
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.96
Polar Surface Area: 20 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 82.6±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) =  -0.93
    Log Kow (Exper. database match) =  -1.01
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -60.4 deg C
    BP  (exp database):  153 deg C
    VP  (exp database):  3.87E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.779e+005
       log Kow used: -1.01 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  ISHOW (NA--) @2ND

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  ISHOW (NA--) @2ND

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.39E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.433E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.01  (exp database)
  Log Kaw used:  -5.520  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.510
      Log Koa (experimental database):  4.380

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9229
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9477  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6221
   Biowin6 (MITI Non-Linear Model):   0.7925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1091
 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):  516 Pa (3.87 mm Hg)
  Log Koa (Exp database): 4.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E-009 
       Octanol/air (Koa) model:  5.89E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.1E-007 
       Mackay model           :  4.65E-007 
       Octanol/air (Koa) model:  4.71E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5296 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.38E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.411
      Log Koc:  0.382 

 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: -1.01 (expkow database)

 Volatilization from Water:
    Henry LC:  7.39E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       6775  hours   (282.3 days)
    Half-Life from Model Lake : 7.398E+004  hours   (3082 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       0.894           14.6         1000       
   Water     43.4            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0794          3.24e+003    0          
     Persistence Time: 432 hr


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