ChemSpider 2D Image | MFCD09867847 | C12H9N

MFCD09867847

  • Molecular FormulaC12H9N
  • Average mass167.207 Da
  • Monoisotopic mass167.073502 Da
  • ChemSpider ID123552

More details:

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

1,4-Dihydro-1,4-methanonaphthalene-6-carbonitrile
1,4-Methanonaphthalene-6-carbonitrile, 1,4-dihydro- [ACD/Index Name]
MFCD09867847
RCL T201588|RCL T201588
Tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-4-carbonitril [German] [ACD/IUPAC Name]
Tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-4-carbonitrile [ACD/IUPAC Name]
Tricyclo[6.2.1.02,7]undéca-2,4,6,9-tétraène-4-carbonitrile [French] [ACD/IUPAC Name]
1,4-Methanonaphthalene-6-carbonitrile,1,4-dihydro-
16513-60-3 [RN]
RCL T201588
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 280.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 123.6±16.8 °C
Index of Refraction: 1.645
Molar Refractivity: 50.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.69
ACD/KOC (pH 5.5): 910.98
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.69
ACD/KOC (pH 7.4): 910.98
Polar Surface Area: 24 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 138.6±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00077  (Modified Grain method)
    Subcooled liquid VP: 0.00234 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):  222.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.607E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -2.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9749
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3619
   Biowin6 (MITI Non-Linear Model):   0.1248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4274
 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):  0.312 Pa (0.00234 mm Hg)
  Log Koa (Koawin est  ): 4.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-006 
       Octanol/air (Koa) model:  2.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000347 
       Mackay model           :  0.000769 
       Octanol/air (Koa) model:  1.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.3725 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.434250 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.003 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1195
      Log Koc:  3.077 

 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 = 1.274 (BCF = 18.79)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000108 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8.33  hours
    Half-Life from Model Lake :      199.3  hours   (8.304 days)

 Removal In Wastewater Treatment:
    Total removal:               8.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.06  percent
    Total to Air:                5.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0629          0.616        1000       
   Water     20.1            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 727 hr

Click to predict properties on the Chemicalize site


Advertisement