ChemSpider 2D Image | 2-amino-4a,5,6,7-tetrahydro-4,1'-binaphthalene-1,3,3(4H)-tricarbonitrile | C23H18N4

2-amino-4a,5,6,7-tetrahydro-4,1'-binaphthalene-1,3,3(4H)-tricarbonitrile

  • Molecular FormulaC23H18N4
  • Average mass350.416 Da
  • Monoisotopic mass350.153137 Da
  • ChemSpider ID3060747

More details:

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

[1,1'-Binaphthalene]-2,2,4(1H)-tricarbonitrile, 3-amino-6,7,8,8a-tetrahydro- [ACD/Index Name]
2-amino-4a,5,6,7-tetrahydro-4,1'-binaphthalene-1,3,3(4H)-tricarbonitrile
3-amino-1,2,6,7,8,8a-hexahydro-[1,1'-binaphthalene]-2,2,4-tricarbonitrile
3-Amino-6,7,8,8a-tétrahydro-1,1'-binaphtalène-2,2,4(1H)-tricarbonitrile [French] [ACD/IUPAC Name]
3-Amino-6,7,8,8a-tetrahydro-1,1'-binaphthalene-2,2,4(1H)-tricarbonitrile [ACD/IUPAC Name]
3-Amino-6,7,8,8a-tetrahydro-1,1'-binaphthalin-2,2,4(1H)-tricarbonitril [German] [ACD/IUPAC Name]
3-amino-6,7,8,8a-tetrahydro-1H-[1,1'-binaphthalene]-2,2,4-tricarbonitrile
2-amino-4-(1-naphthyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
2-amino-4-naphthyl-3,4,5,6,7,4a-hexahydronaphthalene-1,3,3-tricarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1688/0072101 [DBID]
ChemDiv1_025369 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 708.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 382.4±32.9 °C
    Index of Refraction: 1.685
    Molar Refractivity: 103.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1438.08
    ACD/KOC (pH 5.5): 6323.40
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1449.49
    ACD/KOC (pH 7.4): 6373.57
    Polar Surface Area: 97 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 70.2±5.0 dyne/cm
    Molar Volume: 271.0±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2.85E-010 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):  3.625
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.46 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 :   8.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.336E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -14.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5263
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9151  (months      )
   Biowin4 (Primary Survey Model) :   2.9679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1111
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4643
 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):  3.8E-008 Pa (2.85E-010 mm Hg)
  Log Koa (Koawin est  ): 19.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.9 
       Octanol/air (Koa) model:  3.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7702 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.717 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.671E+006
      Log Koc:  6.565 

 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 = 2.882 (BCF = 762.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+013  hours   (5.148E+011 days)
    Half-Life from Model Lake : 1.348E+014  hours   (5.617E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       2e-006          2.83         1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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