ChemSpider 2D Image | (2E)-3-(4-Chlorophenyl)-N-(5-chloro-2-pyridinyl)acrylamide | C14H10Cl2N2O

(2E)-3-(4-Chlorophenyl)-N-(5-chloro-2-pyridinyl)acrylamide

  • Molecular FormulaC14H10Cl2N2O
  • Average mass293.148 Da
  • Monoisotopic mass292.017029 Da
  • ChemSpider ID764406

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Chlorophenyl)-N-(5-chloro-2-pyridinyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Chlorophényl)-N-(5-chloro-2-pyridinyl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Chlorophenyl)-N-(5-chloropyridin-2-yl)acrylamide
(2E)-3-(4-Chlorphenyl)-N-(5-chlor-2-pyridinyl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-chlorophenyl)-N-(5-chloro-2-pyridinyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-chlorophenyl)-N-(5-chloropyridin-2-yl)prop-2-enamide
(E)-3-(4-chlorophenyl)-N-(5-chloro-2-pyridyl)-2-propenamide
(E)-3-(4-chlorophenyl)-N-(5-chloropyridin-2-yl)prop-2-enamide
3-(4-Chlorophenyl)-N-(5-chloro-2-pyridinyl)acrylamide [ACD/IUPAC Name]
3-(4-Chloro-phenyl)-N-(5-chloro-pyridin-2-yl)-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0008123.P001 [DBID]
ZINC00443727 [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: 505.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.2±30.1 °C
    Index of Refraction: 1.685
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 465.69
    ACD/KOC (pH 5.5): 2827.60
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 465.57
    ACD/KOC (pH 7.4): 2826.87
    Polar Surface Area: 42 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 208.5±3.0 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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 5.48E-007 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):  8.527
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  287.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.840E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2987
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8698  (months      )
   Biowin4 (Primary Survey Model) :   3.2808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0154
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7103
 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):  7.31E-005 Pa (5.48E-007 mm Hg)
  Log Koa (Koawin est  ): 15.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.597 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3930 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  26.0530 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.487 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.927 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7769
      Log Koc:  3.890 

 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 = 2.184 (BCF = 152.6)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.547E+009  hours   (3.978E+008 days)
    Half-Life from Model Lake : 1.041E+011  hours   (4.34E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.51e-006       7.73         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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