ChemSpider 2D Image | N,3,3-Trimethylbutanamide | C7H15NO

N,3,3-Trimethylbutanamide

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID2074014

More details:

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

Butanamide, N,3,3-trimethyl- [ACD/Index Name]
N,3,3-Trimethylbutanamid [German] [ACD/IUPAC Name]
N,3,3-Trimethylbutanamide [ACD/IUPAC Name]
N,3,3-Triméthylbutanamide [French] [ACD/IUPAC Name]
"N,3,3-TRIMETHYLBUTANAMIDE"|"N,3,3-TRIMETHYLBUTANAMIDE"
42886-94-2 [RN]
MFCD00239271 [MDL number]
N1,3,3-trimethylbutanamide

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

ZINC00163883 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 209.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 111.3±3.4 °C
Index of Refraction: 1.421
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.83
ACD/KOC (pH 5.5): 107.38
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.83
ACD/KOC (pH 7.4): 107.38
Polar Surface Area: 29 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 150.1±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0165  (Modified Grain method)
    Subcooled liquid VP: 0.0289 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):  9517
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71470 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -5.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7123
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5731
   Biowin6 (MITI Non-Linear Model):   0.6429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3583
 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):  3.85 Pa (0.0289 mm Hg)
  Log Koa (Koawin est  ): 6.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-007 
       Octanol/air (Koa) model:  1.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.81E-005 
       Mackay model           :  6.23E-005 
       Octanol/air (Koa) model:  9.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4211 E-12 cm3/molecule-sec
      Half-Life =     1.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.77
      Log Koc:  1.791 

 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 = 0.191 (BCF = 1.552)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8723  hours   (363.5 days)
    Half-Life from Model Lake : 9.526E+004  hours   (3969 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.662           34.6         1000       
   Water     41.6            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0913          8.1e+003     0          
     Persistence Time: 864 hr

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