ChemSpider 2D Image | 3-(4-Chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile | C18H16ClN3

3-(4-Chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

  • Molecular FormulaC18H16ClN3
  • Average mass309.793 Da
  • Monoisotopic mass309.103271 Da
  • ChemSpider ID2049012

More details:

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

2H-1,4-Ethano-1,5-naphthyridine-7-carbonitrile, 8-(4-chlorophenyl)-3,4-dihydro-6-methyl- [ACD/Index Name]
3-(4-Chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile [ACD/IUPAC Name]
3-(4-Chlorophényl)-5-méthyl-1,6-diazatricyclo[6.2.2.02,7]dodéca-2,4,6-triène-4-carbonitrile [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-carbonitril [German] [ACD/IUPAC Name]
3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
860784-22-1 [RN]
MFCD05975012 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 478.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 243.1±28.7 °C
    Index of Refraction: 1.672
    Molar Refractivity: 86.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 831.23
    ACD/KOC (pH 5.5): 4235.81
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 862.40
    ACD/KOC (pH 7.4): 4394.64
    Polar Surface Area: 40 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 67.0±5.0 dyne/cm
    Molar Volume: 230.1±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.13E-007 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):  0.5485
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.141E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -8.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4741
   Biowin2 (Non-Linear Model)     :   0.1871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6069  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7264  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1065
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3149
 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):  8.17E-005 Pa (6.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0367 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.57 
       Mackay model           :  0.746 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5091 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.611E+004
      Log Koc:  4.558 

 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 = 2.931 (BCF = 853.9)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.01E+007  hours   (1.671E+006 days)
    Half-Life from Model Lake : 4.374E+008  hours   (1.823E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.000111        8.15         1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  8.53            3.89e+004    0          
     Persistence Time: 8.88e+003 hr

    Click to predict properties on the Chemicalize site


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