ChemSpider 2D Image | 2-Amino-4-(4-chlorophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile | C19H15ClN4

2-Amino-4-(4-chlorophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile

  • Molecular FormulaC19H15ClN4
  • Average mass334.802 Da
  • Monoisotopic mass334.098511 Da
  • ChemSpider ID2115836

More details:

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

1,3,3(4H)-Naphthalenetricarbonitrile, 2-amino-4-(4-chlorophenyl)-4a,5,6,7-tetrahydro- [ACD/Index Name]
2-Amino-4-(4-chlorophényl)-4a,5,6,7-tétrahydro-1,3,3(4H)-naphtalènetricarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(4-chlorophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile [ACD/IUPAC Name]
2-Amino-4-(4-chlorphenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalintricarbonitril [German] [ACD/IUPAC Name]
2-amino-4-(4-chlorophenyl)-3,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
2-amino-4-(4-chlorophenyl)-3,4,5,6,7,4a-hexahydronaphthalene-1,3,3-tricarbonitrile
2-amino-4-(4-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
2-Amino-4-(4-chloro-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
2-amino-4-(4-chlorophenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
340812-15-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 655.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 349.9±31.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 90.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 691.09
    ACD/KOC (pH 5.5): 3742.67
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 696.40
    ACD/KOC (pH 7.4): 3771.43
    Polar Surface Area: 97 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 248.9±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-011  (Modified Grain method)
    Subcooled liquid VP: 6.27E-009 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):  12.8
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  487.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -13.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3513
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7430  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1390
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5803
 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):  8.36E-007 Pa (6.27E-009 mm Hg)
  Log Koa (Koawin est  ): 17.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59 
       Octanol/air (Koa) model:  1.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1756 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.711125 E-17 cm3/molecule-sec
      Half-Life =     0.670 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.645E+005
      Log Koc:  5.937 

 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 = 2.473 (BCF = 297.2)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.592E+012  hours   (6.633E+010 days)
    Half-Life from Model Lake : 1.737E+013  hours   (7.236E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       2.35e-007       6.24         1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement