ChemSpider 2D Image | 2-Methyl-1-naphthonitrile | C12H9N

2-Methyl-1-naphthonitrile

  • Molecular FormulaC12H9N
  • Average mass167.207 Da
  • Monoisotopic mass167.073502 Da
  • ChemSpider ID240295

More details:






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

1-Naphthalenecarbonitrile, 2-methyl- [ACD/Index Name]
2-Methyl-1-naphthonitril [German] [ACD/IUPAC Name]
2-Methyl-1-naphthonitrile [ACD/IUPAC Name]
2-Méthyl-1-naphtonitrile [French] [ACD/IUPAC Name]
METHYLNAPHTHALENECARBONITRILE
1-Cyano-2-methylnaphthalene
20944-85-8 [RN]
21055-88-9 [RN]
2-methylnaphthalene-1-carbonitrile
2-methylnaphthalenecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC118082 [DBID]
ZINC01707753 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 325.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 151.2±11.8 °C
Index of Refraction: 1.630
Molar Refractivity: 53.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 479.75
ACD/KOC (pH 5.5): 2888.51
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.75
ACD/KOC (pH 7.4): 2888.51
Polar Surface Area: 24 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 150.4±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000261  (Modified Grain method)
    Subcooled liquid VP: 0.000982 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):  56.25
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-006  atm-m3/mole
   Group Method:   3.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0296
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3771
   Biowin6 (MITI Non-Linear Model):   0.2612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1083
 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):  0.131 Pa (0.000982 mm Hg)
  Log Koa (Koawin est  ): 6.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-005 
       Octanol/air (Koa) model:  1.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000827 
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.000156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0105 E-12 cm3/molecule-sec
      Half-Life =     1.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1839
      Log Koc:  3.265 

 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 = 1.813 (BCF = 64.97)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      230.7  hours   (9.614 days)
    Half-Life from Model Lake :       2626  hours   (109.4 days)

 Removal In Wastewater Treatment:
    Total removal:               8.78  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.46  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            42.7         1000       
   Water     18.2            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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