ChemSpider 2D Image | 2-Amino-6-(3,4-dichlorophenyl)-4-(3,4-dimethoxyphenyl)nicotinonitrile | C20H15Cl2N3O2

2-Amino-6-(3,4-dichlorophenyl)-4-(3,4-dimethoxyphenyl)nicotinonitrile

  • Molecular FormulaC20H15Cl2N3O2
  • Average mass400.258 Da
  • Monoisotopic mass399.054138 Da
  • ChemSpider ID937028

More details:

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

2-Amino-6-(3,4-dichlorophenyl)-4-(3,4-dimethoxyphenyl)nicotinonitrile [ACD/IUPAC Name]
2-Amino-6-(3,4-dichlorophényl)-4-(3,4-diméthoxyphényl)nicotinonitrile [French] [ACD/IUPAC Name]
2-Amino-6-(3,4-dichlorphenyl)-4-(3,4-dimethoxyphenyl)nicotinonitril [German] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-amino-6-(3,4-dichlorophenyl)-4-(3,4-dimethoxyphenyl)- [ACD/Index Name]
2-Amino-6-(3,4-dichloro-phenyl)-4-(3,4-dimethoxy-phenyl)-nicotinonitrile

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

BAS 00727677 [DBID]
TimTec1_006756 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 582.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 305.9±30.1 °C
Index of Refraction: 1.667
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2704.71
ACD/KOC (pH 5.5): 9959.39
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2706.32
ACD/KOC (pH 7.4): 9965.33
Polar Surface Area: 81 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 281.0±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-012  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  0.07471
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56719 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -13.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3746
   Biowin2 (Non-Linear Model)     :   0.2478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3537  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9015  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1370
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0763
 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):  9.27E-008 Pa (6.95E-010 mm Hg)
  Log Koa (Koawin est  ): 19.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.4 
       Octanol/air (Koa) model:  2.7E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6926 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.47E+004
      Log Koc:  4.738 

 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 = 3.219 (BCF = 1654)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.291E+012  hours   (1.788E+011 days)
    Half-Life from Model Lake : 4.681E+013  hours   (1.95E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       7.92e-007       8.1          1000       
   Water     2.75            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  16.2            3.89e+004    0          
     Persistence Time: 9.71e+003 hr

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