ChemSpider 2D Image | 2-Amino-4-(3-nitrophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile | C19H15N5O2

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

  • Molecular FormulaC19H15N5O2
  • Average mass345.355 Da
  • Monoisotopic mass345.122589 Da
  • ChemSpider ID2880083

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-(3-nitrophenyl)- [ACD/Index Name]
2-Amino-4-(3-nitrophényl)-4a,5,6,7-tétrahydro-1,3,3(4H)-naphtalènetricarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(3-nitrophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile [ACD/IUPAC Name]
2-Amino-4-(3-nitrophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalintricarbonitril [German] [ACD/IUPAC Name]
2-amino-4-(3-nitrophenyl)-3,4,5,6,7,4a-hexahydronaphthalene-1,3,3-tricarbonitrile
2-amino-4-(3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
2-Amino-4-(3-nitro-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
2-amino-4-(3-nitrophenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
314767-58-3 [RN]
MFCD02073339

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 689.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.0±3.0 kJ/mol
    Flash Point: 370.5±31.5 °C
    Index of Refraction: 1.655
    Molar Refractivity: 91.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 139.84
    ACD/KOC (pH 5.5): 1192.95
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.75
    ACD/KOC (pH 7.4): 1200.78
    Polar Surface Area: 143 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 76.4±5.0 dyne/cm
    Molar Volume: 249.2±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-020  (Modified Grain method)
    Subcooled liquid VP: 1.9E-017 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):  4197
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3432.8 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 :   9.91E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -25.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5282
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9241  (months      )
   Biowin4 (Primary Survey Model) :   2.9737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0892
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6158
 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):  2.53E-015 Pa (1.9E-017 mm Hg)
  Log Koa (Koawin est  ): 26.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+009 
       Octanol/air (Koa) model:  7.45E+013 
   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 =  24.5140 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.236 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    :  4.405E+005
      Log Koc:  5.644 

 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 = 0.142 (BCF = 1.387)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+024  hours   (4.581E+022 days)
    Half-Life from Model Lake : 1.199E+025  hours   (4.998E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.22e-009       6.34         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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