ChemSpider 2D Image | 3,3-Dimethylpentanamide | C7H15NO

3,3-Dimethylpentanamide

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID7969537

More details:

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

3,3-Dimethylpentanamid [German] [ACD/IUPAC Name]
3,3-Dimethylpentanamide [ACD/IUPAC Name]
3,3-Diméthylpentanamide [French] [ACD/IUPAC Name]
Pentanamide, 3,3-dimethyl- [ACD/Index Name]
89855-16-3 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 240.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 99.3±18.7 °C
Index of Refraction: 1.438
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.49
ACD/KOC (pH 5.5): 160.85
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.49
ACD/KOC (pH 7.4): 160.85
Polar Surface Area: 43 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 144.9±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0105  (Modified Grain method)
    Subcooled liquid VP: 0.0218 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):  9057
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.971E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -5.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.905
      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)    :   0.6221
   Biowin6 (MITI Non-Linear Model):   0.7306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2528
 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):  2.91 Pa (0.0218 mm Hg)
  Log Koa (Koawin est  ): 6.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  1.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.73E-005 
       Mackay model           :  8.26E-005 
       Octanol/air (Koa) model:  0.000158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5123 E-12 cm3/molecule-sec
      Half-Life =     2.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.54
      Log Koc:  1.927 

 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 = 0.210 (BCF = 1.623)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.444E+004  hours   (601.5 days)
    Half-Life from Model Lake : 1.576E+005  hours   (6566 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       0.488           56.9         1000       
   Water     40              900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 957 hr

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