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Search term: MF = 'C_{20}H_{16}BrN_{3}O_{2}'
ChemSpider 2D Image | 2-Amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)nicotinonitrile | C20H16BrN3O2

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

  • Molecular FormulaC20H16BrN3O2
  • Average mass410.264 Da
  • Monoisotopic mass409.042572 Da
  • ChemSpider ID937029

More details:

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

2-Amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)nicotinonitrile [ACD/IUPAC Name]
2-Amino-6-(4-bromophényl)-4-(3,4-diméthoxyphényl)nicotinonitrile [French] [ACD/IUPAC Name]
2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
2-Amino-6-(4-bromphenyl)-4-(3,4-dimethoxyphenyl)nicotinonitril [German] [ACD/IUPAC Name]
331981-00-1 [RN]
3-Pyridinecarbonitrile, 2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)- [ACD/Index Name]
2-Amino-6-(4-bromo-phenyl)-4-(3,4-dimethoxy-phenyl)-nicotinonitrile
MFCD01140878

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

BAS 00727681 [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: 573.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 300.9±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1274.67
ACD/KOC (pH 5.5): 5811.49
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1276.26
ACD/KOC (pH 7.4): 5818.73
Polar Surface Area: 81 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 272.0±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.1419
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -14.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6244
   Biowin2 (Non-Linear Model)     :   0.7503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6088  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0041
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6328
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 18.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  1.49E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2609 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.746 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    :  3.309E+004
      Log Koc:  4.520 

 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 = 2.911 (BCF = 815.3)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.989E+012  hours   (2.496E+011 days)
    Half-Life from Model Lake : 6.534E+013  hours   (2.722E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       4.17e-007       7.49         1000       
   Water     3.36            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  8.04            3.89e+004    0          
     Persistence Time: 8.84e+003 hr

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