ChemSpider 2D Image | Phthalonitrile | C8H4N2


  • Molecular FormulaC8H4N2
  • Average mass128.131 Da
  • Monoisotopic mass128.037445 Da
  • ChemSpider ID6775

More details:

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

1,2-Benzendikarbonitril [Czech]
1,2-Benzenedicarbonitrile [ACD/Index Name]
Ftalodinitril [Czech]
Ftalonitril [Czech]

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

80150_FLUKA [DBID]
80152_FLUKA [DBID]
AI3-00049 [DBID]
AI3-02281 [DBID]
FEMA No. 3799 [DBID]
ghl.PDMitscherleg0.397 [DBID]
HSDB 5273 [DBID]
NCIOpen2_004258 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 304.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 153.3±17.1 °C
Index of Refraction: 1.566
Molar Refractivity: 35.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.78
ACD/KOC (pH 5.5): 90.15
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.78
ACD/KOC (pH 7.4): 90.15
Polar Surface Area: 48 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 110.1±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) =  1.09
    Log Kow (Exper. database match) =  0.99
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000807  (Modified Grain method)
    MP  (exp database):  140 deg C
    Subcooled liquid VP: 0.0117 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):  7251
       log Kow used: 0.99 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  395 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.69 mg/L
    Wat Sol (Exper. database match) =  395.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-007  atm-m3/mole
   Group Method:   3.70E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.876E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (exp database)
  Log Kaw used:  -4.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3005
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5071
   Biowin6 (MITI Non-Linear Model):   0.4440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.56 Pa (0.0117 mm Hg)
  Log Koa (Koawin est  ): 5.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  1.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-005 
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  9.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0451 E-12 cm3/molecule-sec
      Half-Life =   237.334 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.5
      Log Koc:  2.496 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (expkow database)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1792  hours   (74.68 days)
    Half-Life from Model Lake : 1.965E+004  hours   (818.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.33            5.7e+003     1000       
   Water     38.1            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0761          3.24e+003    0          
     Persistence Time: 475 hr


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