ChemSpider 2D Image | N-(1,1-dimethylpropyl)formamide | C6H13NO

N-(1,1-dimethylpropyl)formamide

  • Molecular FormulaC6H13NO
  • Average mass115.174 Da
  • Monoisotopic mass115.099716 Da
  • ChemSpider ID81440

More details:






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

23602-10-0 [RN]
245-776-3 [EINECS]
Formamide, N-(1,1-dimethylpropyl)- [ACD/Index Name]
N-(1,1-dimethylpropyl)formamide
N-(2-Methyl-2-butanyl)formamid [German] [ACD/IUPAC Name]
N-(2-Methyl-2-butanyl)formamide [ACD/IUPAC Name]
N-(2-Méthyl-2-butanyl)formamide [French] [ACD/IUPAC Name]
N-(2-Methylbutan-2-yl)formamide

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

Density: 0.9±0.1 g/cm3
Boiling Point: 211.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 110.6±3.7 °C
Index of Refraction: 1.416
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.92
ACD/KOC (pH 5.5): 92.49
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.92
ACD/KOC (pH 7.4): 92.49
Polar Surface Area: 29 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 133.8±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.043  (Modified Grain method)
    Subcooled liquid VP: 0.0663 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):  2.594e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3714e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.512E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7189
   Biowin2 (Non-Linear Model)     :   0.9122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6144
   Biowin6 (MITI Non-Linear Model):   0.7258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2787
 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):  8.84 Pa (0.0663 mm Hg)
  Log Koa (Koawin est  ): 6.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E-007 
       Octanol/air (Koa) model:  2.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-005 
       Mackay model           :  2.71E-005 
       Octanol/air (Koa) model:  2.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1507 E-12 cm3/molecule-sec
      Half-Life =     1.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.78
      Log Koc:  1.225 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6043  hours   (251.8 days)
    Half-Life from Model Lake : 6.601E+004  hours   (2751 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.877           35.9         1000       
   Water     46.7            900          1000       
   Soil      52.4            1.8e+003     1000       
   Sediment  0.0941          8.1e+003     0          
     Persistence Time: 778 hr




                    

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