ChemSpider 2D Image | 4-Isoquinolinecarbonitrile | C10H6N2

4-Isoquinolinecarbonitrile

  • Molecular FormulaC10H6N2
  • Average mass154.168 Da
  • Monoisotopic mass154.053101 Da
  • ChemSpider ID87070

More details:

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

34846-65-6 [RN]
4-Isochinolincarbonitril [German] [ACD/IUPAC Name]
4-Isoquinoléinecarbonitrile [French] [ACD/IUPAC Name]
4-Isoquinolinecarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
Isoquinoline-4-carbonitrile
[34846-65-6] [RN]
4-Cyano-isoquiniline
4-Cyanoisoquinoline
4-Cyanoisoquinoline, 4-Cyano-2-azanaphthalene
4-Cyanoisoquinoline; 4-Cyano-2-azanaphthalene
More...

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

CCRIS 4693 [DBID]
NSC 74868 [DBID]
NSC74868 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 329.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 116.8±5.6 °C
    Index of Refraction: 1.654
    Molar Refractivity: 46.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.39
    ACD/KOC (pH 5.5): 210.86
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.39
    ACD/KOC (pH 7.4): 210.92
    Polar Surface Area: 37 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 59.5±5.0 dyne/cm
    Molar Volume: 127.3±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000356  (Modified Grain method)
    Subcooled liquid VP: 0.00147 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):  1425
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2524.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-009  atm-m3/mole
   Group Method:   3.46E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.068E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -6.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9811
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3744
   Biowin6 (MITI Non-Linear Model):   0.2748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.196 Pa (0.00147 mm Hg)
  Log Koa (Koawin est  ): 8.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  4.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000553 
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.00353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5009 E-12 cm3/molecule-sec
      Half-Life =     7.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1113
      Log Koc:  3.046 

 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 = 0.601 (BCF = 3.99)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.101E+005  hours   (8754 days)
    Half-Life from Model Lake : 2.292E+006  hours   (9.551E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0692          171          1000       
   Water     26.7            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 669 hr

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