ChemSpider 2D Image | 2-Amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile | C20H18N4

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

  • Molecular FormulaC20H18N4
  • Average mass314.384 Da
  • Monoisotopic mass314.153137 Da
  • ChemSpider ID495958

More details:

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

1,3,3(4H)-Naphthalenetricarbonitrile, 2-amino-4a,5,6,7-tetrahydro-4-(4-methylphenyl)- [ACD/Index Name]
2-Amino-4-(4-méthylphényl)-4a,5,6,7-tétrahydro-1,3,3(4H)-naphtalènetricarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile [ACD/IUPAC Name]
2-Amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalintricarbonitril [German] [ACD/IUPAC Name]
163978-39-0 [RN]
2-amino-4-(4-methylphenyl)-3,4,5,6,7,4a-hexahydronaphthalene-1,3,3-tricarbonitrile
2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
2-Amino-4-p-tolyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
MFCD01460377
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1884/0079236 [DBID]
ChemDiv1_027512 [DBID]
ChemDivAM_001206 [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: 642.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.6±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 364.23
ACD/KOC (pH 5.5): 2365.45
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 367.51
ACD/KOC (pH 7.4): 2386.76
Polar Surface Area: 97 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 253.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-011  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  20.49
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  671.62 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 :   1.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -13.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5981
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9199  (months      )
   Biowin4 (Primary Survey Model) :   2.9513  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2351
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5498
 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):  1.27E-006 Pa (9.5E-009 mm Hg)
  Log Koa (Koawin est  ): 17.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  6.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7864 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.309 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.245E+005
      Log Koc:  5.720 

 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 = 2.398 (BCF = 250.2)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+012  hours   (4.326E+010 days)
    Half-Life from Model Lake : 1.132E+013  hours   (4.719E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       6.38e-007       5.61         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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