ChemSpider 2D Image | 2,4-Dichloro-N'-[(2E)-3-phenyl-2-propenoyl]benzohydrazide | C16H12Cl2N2O2

2,4-Dichloro-N'-[(2E)-3-phenyl-2-propenoyl]benzohydrazide

  • Molecular FormulaC16H12Cl2N2O2
  • Average mass335.185 Da
  • Monoisotopic mass334.027588 Da
  • ChemSpider ID593248
  • Double-bond stereo - Double-bond stereo


More details:






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

2,4-Dichlor-N'-[(2E)-3-phenyl-2-propenoyl]benzohydrazid [German] [ACD/IUPAC Name]
2,4-Dichloro-N'-[(2E)-3-phenyl-2-propenoyl]benzohydrazide [ACD/IUPAC Name]
2,4-Dichloro-N'-[(2E)-3-phényl-2-propenoyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dichloro-, 2-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]hydrazide [ACD/Index Name]
(2E)-N-[(2,4-dichlorophenyl)carbonylamino]-3-phenylprop-2-enamide
(E)-2,4-dichloro-N'-cinnamoylbenzohydrazide
2,4-Dichloro-benzoic acid N'-(3-phenyl-acryloyl)-hydrazide
2,4-dichloro-N'-[(2E)-3-phenylprop-2-enoyl]benzohydrazide
2,4-dichloro-N'-[(E)-3-phenyl-2-propenoyl]benzohydrazide
2,4-dichloro-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00045910 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 597.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.4±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.20
ACD/KOC (pH 5.5): 1392.99
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.45
ACD/KOC (pH 7.4): 1378.87
Polar Surface Area: 58 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 245.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-012  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  27.73
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -10.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3512
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0673  (months      )
   Biowin4 (Primary Survey Model) :   3.0383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5676
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6608
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 13.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  6.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4527 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  36.1127 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.837 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.554 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.684E+004
      Log Koc:  4.226 

 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 = 1.498 (BCF = 31.5)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.74E+009  hours   (7.25E+007 days)
    Half-Life from Model Lake : 1.898E+010  hours   (7.91E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.0031          5.93         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.206           1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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