ChemSpider 2D Image | 2-Amino-6-(4-bromophenyl)-4-(2-methoxyphenyl)nicotinonitrile | C19H14BrN3O

2-Amino-6-(4-bromophenyl)-4-(2-methoxyphenyl)nicotinonitrile

  • Molecular FormulaC19H14BrN3O
  • Average mass380.238 Da
  • Monoisotopic mass379.032013 Da
  • ChemSpider ID942937

More details:

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

2-Amino-6-(4-bromophenyl)-4-(2-methoxyphenyl)nicotinonitrile [ACD/IUPAC Name]
2-Amino-6-(4-bromophényl)-4-(2-méthoxyphényl)nicotinonitrile [French] [ACD/IUPAC Name]
2-AMINO-6-(4-BROMOPHENYL)-4-(2-METHOXYPHENYL)PYRIDINE-3-CARBONITRILE
2-Amino-6-(4-bromphenyl)-4-(2-methoxyphenyl)nicotinonitril [German] [ACD/IUPAC Name]
332018-29-8 [RN]
3-Pyridinecarbonitrile, 2-amino-6-(4-bromophenyl)-4-(2-methoxyphenyl)- [ACD/Index Name]
2-Amino-6-(4-bromo-phenyl)-4-(2-methoxy-phenyl)-nicotinonitrile
6-(4-Bromophenyl)-2-imino-4-(2-methoxyphenyl)-1,2-dihydropyridine-3-carbonitrile
MFCD01171107

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

BAS 00801631 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 535.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.5±30.1 °C
Index of Refraction: 1.695
Molar Refractivity: 96.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1814.34
ACD/KOC (pH 5.5): 7483.46
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1815.58
ACD/KOC (pH 7.4): 7488.58
Polar Surface Area: 72 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 250.3±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-011  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  0.09233
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -12.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5068
   Biowin2 (Non-Linear Model)     :   0.3271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7333  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1022
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4389
 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):  5.59E-007 Pa (4.19E-009 mm Hg)
  Log Koa (Koawin est  ): 17.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37 
       Octanol/air (Koa) model:  2.42E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1593 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.648E+004
      Log Koc:  4.667 

 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 = 3.247 (BCF = 1766)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.408E+011  hours   (1.42E+010 days)
    Half-Life from Model Lake : 3.718E+012  hours   (1.549E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       1.49e-006       11.1         1000       
   Water     2.67            4.32e+003    1000       
   Soil      80.1            8.64e+003    1000       
   Sediment  17.3            3.89e+004    0          
     Persistence Time: 9.83e+003 hr

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