ChemSpider 2D Image | 2-Amino-4-(2,4-dichlorophenyl)-6-methoxy-3,5-pyridinedicarbonitrile | C14H8Cl2N4O

2-Amino-4-(2,4-dichlorophenyl)-6-methoxy-3,5-pyridinedicarbonitrile

  • Molecular FormulaC14H8Cl2N4O
  • Average mass319.146 Da
  • Monoisotopic mass318.007507 Da
  • ChemSpider ID604042

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

2-Amino-4-(2,4-dichlorophenyl)-6-methoxy-3,5-pyridinedicarbonitrile [ACD/IUPAC Name]
2-Amino-4-(2,4-dichlorophényl)-6-méthoxy-3,5-pyridinedicarbonitrile [French] [ACD/IUPAC Name]
2-amino-4-(2,4-dichlorophenyl)-6-methoxypyridine-3,5-dicarbonitrile
2-Amino-4-(2,4-dichlorphenyl)-6-methoxy-3,5-pyridindicarbonitril [German] [ACD/IUPAC Name]
3,5-Pyridinedicarbonitrile, 2-amino-4-(2,4-dichlorophenyl)-6-methoxy- [ACD/Index Name]
281212-89-3 [RN]
2-Amino-4-(2,4-dichloro-phenyl)-6-methoxy-pyridine-3,5-dicarbonitrile
AC1LEVV2
AGN-PC-0JV12F
AKOS000535345
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05150493 [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: 523.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.1±30.1 °C
    Index of Refraction: 1.666
    Molar Refractivity: 78.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 383.25
    ACD/KOC (pH 5.5): 2459.57
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 383.25
    ACD/KOC (pH 7.4): 2459.57
    Polar Surface Area: 96 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 80.6±5.0 dyne/cm
    Molar Volume: 210.0±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-010  (Modified Grain method)
    Subcooled liquid VP: 5.72E-008 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):  3.149
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.068E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -12.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5884
   Biowin2 (Non-Linear Model)     :   0.9196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5087  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0526
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2069
 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):  7.63E-006 Pa (5.72E-008 mm Hg)
  Log Koa (Koawin est  ): 16.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  6.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6390 E-12 cm3/molecule-sec
      Half-Life =     1.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6499
      Log Koc:  3.813 

 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 = 2.197 (BCF = 157.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.977E+011  hours   (8.238E+009 days)
    Half-Life from Model Lake : 2.157E+012  hours   (8.987E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       2.02e-007       33.6         1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.972           3.89e+004    0          
     Persistence Time: 7.9e+003 hr

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