ChemSpider 2D Image | 4,4-Dimethylpentanenitrile | C7H13N

4,4-Dimethylpentanenitrile

  • Molecular FormulaC7H13N
  • Average mass111.185 Da
  • Monoisotopic mass111.104797 Da
  • ChemSpider ID10333134

More details:






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

4,4-Dimethylpentanenitrile [ACD/IUPAC Name]
4,4-Diméthylpentanenitrile [French] [ACD/IUPAC Name]
4,4-Dimethylpentannitril [German] [ACD/IUPAC Name]
Pentanenitrile, 4,4-dimethyl- [ACD/Index Name]
[15673-05-9]
15673-05-9 [RN]
4,4-dimethylpentanenitrile(SALTDATA: FREE)
MFCD14676595 [MDL number]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 154.0±8.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 36.0±6.9 °C
Index of Refraction: 1.414
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.89
ACD/KOC (pH 5.5): 316.97
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.89
ACD/KOC (pH 7.4): 316.97
Polar Surface Area: 24 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 137.5±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  775.8
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-004  atm-m3/mole
   Group Method:   1.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.753E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -2.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8177
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6207
   Biowin6 (MITI Non-Linear Model):   0.7039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3151
 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):  241 Pa (1.81 mm Hg)
  Log Koa (Koawin est  ): 4.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-008 
       Octanol/air (Koa) model:  7.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-007 
       Mackay model           :  9.94E-007 
       Octanol/air (Koa) model:  6.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8580 E-12 cm3/molecule-sec
      Half-Life =    12.467 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.3
      Log Koc:  1.795 

 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 = 0.993 (BCF = 9.844)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.487  hours
    Half-Life from Model Lake :      137.4  hours   (5.724 days)

 Removal In Wastewater Treatment:
    Total removal:              10.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                8.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.17            299          1000       
   Water     25.6            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 546 hr




                    

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