ChemSpider 2D Image | 2,2-Dimethyl-4-pentenenitrile | C7H11N

2,2-Dimethyl-4-pentenenitrile

  • Molecular FormulaC7H11N
  • Average mass109.169 Da
  • Monoisotopic mass109.089149 Da
  • ChemSpider ID232143

More details:






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

2,2-Dimethyl-4-pentenenitrile [ACD/IUPAC Name]
2,2-Diméthyl-4-pentènenitrile [French] [ACD/IUPAC Name]
2,2-Dimethyl-4-pentennitril [German] [ACD/IUPAC Name]
4-Pentenenitrile, 2,2-dimethyl- [ACD/Index Name]
2,2-dimethylpent-4-enenitrile
2978-30-5 [RN]
4-Pentenenitrile,2,2-dimethyl-
MFCD20483740

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

NCIOpen2_002121 [DBID]
NSC99205 [DBID]
ZINC01653893 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 168.7±9.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 62.7±3.8 °C
Index of Refraction: 1.428
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.27
ACD/KOC (pH 5.5): 370.92
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.27
ACD/KOC (pH 7.4): 370.92
Polar Surface Area: 24 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 132.6±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1030
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3113.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.998E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -2.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8186
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5954
   Biowin6 (MITI Non-Linear Model):   0.6366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1481
 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):  261 Pa (1.96 mm Hg)
  Log Koa (Koawin est  ): 4.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  7.35E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-007 
       Mackay model           :  9.18E-007 
       Octanol/air (Koa) model:  5.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7834 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.11
      Log Koc:  1.827 

 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 = 0.888 (BCF = 7.729)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.581  hours
    Half-Life from Model Lake :      170.3  hours   (7.096 days)

 Removal In Wastewater Treatment:
    Total removal:               6.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                4.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.877           6.59         1000       
   Water     29.4            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 556 hr




                    

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