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ChemSpider 2D Image | Pentamethylbenzonitrile | C12H15N

Pentamethylbenzonitrile

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID71159

More details:






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

225-912-8 [EINECS]
Benzonitrile, 2,3,4,5,6-pentamethyl- [ACD/Index Name]
Pentamethylbenzonitril [German] [ACD/IUPAC Name]
Pentamethylbenzonitrile [ACD/IUPAC Name]
Pentaméthylbenzonitrile [French] [ACD/IUPAC Name]
05.10.5144
1185126
2,3,4,5,6-pentamethylbenzenecarbonitrile
2,3,4,5,6-pentamethylbenzonitrile
5144-10-5 [RN]
More...

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

ZINC02560622 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-36/37/38 Alfa Aesar A14733
      6.1 Alfa Aesar A14733
      9-26-36/37 Alfa Aesar A14733
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A14733
      H302-H312-H332-H315-H319-H335 Alfa Aesar A14733
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14733
      Warning Alfa Aesar A14733

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

Density: 1.0±0.1 g/cm3
Boiling Point: 313.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 143.8±11.8 °C
Index of Refraction: 1.516
Molar Refractivity: 54.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 930.27
ACD/KOC (pH 5.5): 4640.15
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 930.27
ACD/KOC (pH 7.4): 4640.15
Polar Surface Area: 24 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 180.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00198  (Modified Grain method)
    Subcooled liquid VP: 0.00516 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):  7.182
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-005  atm-m3/mole
   Group Method:   6.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.285E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -2.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2454
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.3304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0228
 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):  0.688 Pa (0.00516 mm Hg)
  Log Koa (Koawin est  ): 6.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E-006 
       Octanol/air (Koa) model:  1.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000349 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8849 E-12 cm3/molecule-sec
      Half-Life =     1.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1238
      Log Koc:  3.093 

 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 = 2.593 (BCF = 391.7)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       13.6  hours
    Half-Life from Model Lake :      258.7  hours   (10.78 days)

 Removal In Wastewater Treatment:
    Total removal:              45.48  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    43.31  percent
    Total to Air:                1.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            26           1000       
   Water     13.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  6.1             8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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