ChemSpider 2D Image | 2,6-dimethylbenzonitrile | C9H9N

2,6-dimethylbenzonitrile

  • Molecular FormulaC9H9N
  • Average mass131.174 Da
  • Monoisotopic mass131.073502 Da
  • ChemSpider ID73130

More details:

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

2,6-Dimethylbenzonitril [German] [ACD/IUPAC Name]
2,6-dimethylbenzonitrile [ACD/IUPAC Name]
2,6-Diméthylbenzonitrile [French] [ACD/IUPAC Name]
6575-13-9 [RN]
Benzonitrile, 2,6-dimethyl- [ACD/Index Name]
"2,6-DIMETHYLBENZONITRILE"
"3-CYANO-2,4-DIMETHYLPHENYL"|"3-CYANO-2,4-DIMETHYLPHENYL"
[6575-13-9] [RN]
149488-99-3 [RN]
2, 6-Dimethylbenzonitrile
More...

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

1ZH37S5B0Z [DBID]
CCRIS 4693 [DBID]
MFCD00037166 [DBID]
NCIOpen2_001819 [DBID]
NSC 98304 [DBID]
NSC98304 [DBID]
ZINC01638478 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 228.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 91.9±11.2 °C
Index of Refraction: 1.526
Molar Refractivity: 40.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.12
ACD/KOC (pH 5.5): 837.78
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.12
ACD/KOC (pH 7.4): 837.78
Polar Surface Area: 24 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 132.2±5.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0692  (Modified Grain method)
    Subcooled liquid VP: 0.073 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):  277.9
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-005  atm-m3/mole
   Group Method:   5.11E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.298E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -2.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1014
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5011
   Biowin6 (MITI Non-Linear Model):   0.4869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  9.73 Pa (0.073 mm Hg)
  Log Koa (Koawin est  ): 5.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E-007 
       Octanol/air (Koa) model:  4.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-005 
       Mackay model           :  2.47E-005 
       Octanol/air (Koa) model:  3.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6184 E-12 cm3/molecule-sec
      Half-Life =     4.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.79E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268.3
      Log Koc:  2.429 

 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 = 1.329 (BCF = 21.31)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.29  hours
    Half-Life from Model Lake :      251.9  hours   (10.5 days)

 Removal In Wastewater Treatment:
    Total removal:               6.08  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.36  percent
    Total to Air:                2.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.92            98           1000       
   Water     19.8            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 873 hr

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