ChemSpider 2D Image | 2-amino-4-[4-(dimethylamino)phenyl]-3,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile | C21H21N5

2-amino-4-[4-(dimethylamino)phenyl]-3,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

  • Molecular FormulaC21H21N5
  • Average mass343.425 Da
  • Monoisotopic mass343.179688 Da
  • ChemSpider ID3071652

More details:

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

1,3,3(4H)-Naphthalenetricarbonitrile, 2-amino-4-[4-(dimethylamino)phenyl]-4a,5,6,7-tetrahydro- [ACD/Index Name]
2-amino-4-[4-(dimethylamino)phenyl]-3,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
2-Amino-4-[4-(diméthylamino)phényl]-4a,5,6,7-tétrahydro-1,3,3(4H)-naphtalènetricarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-[4-(dimethylamino)phenyl]-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile [ACD/IUPAC Name]
2-Amino-4-[4-(dimethylamino)phenyl]-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalintricarbonitril [German] [ACD/IUPAC Name]
2-amino-4-[4-(dimethylamino)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
2-Amino-4-(4-dimethylamino-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
2-amino-4-[4-(dimethylamino)phenyl]-3,4,5,6,7,4a-hexahydronaphthalene-1,3,3-tricarbonitrile
2-amino-4-[4-(dimethylamino)phenyl]-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
314767-73-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 670.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.5±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 98.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 117.15
    ACD/KOC (pH 5.5): 859.90
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 235.88
    ACD/KOC (pH 7.4): 1731.35
    Polar Surface Area: 101 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 65.0±5.0 dyne/cm
    Molar Volume: 276.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  28.45
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6593.4 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 :   1.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -15.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3244
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6758  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6900  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0232
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4121
 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):  3.29E-007 Pa (2.47E-009 mm Hg)
  Log Koa (Koawin est  ): 18.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11 
       Octanol/air (Koa) model:  1.86E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.0546 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.508E+005
      Log Koc:  5.179 

 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 = 2.114 (BCF = 129.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.535E+013  hours   (3.139E+012 days)
    Half-Life from Model Lake :  8.22E+014  hours   (3.425E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.4e-008        1.06         1000       
   Water     4.51            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.745           3.89e+004    0          
     Persistence Time: 7.78e+003 hr

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