ChemSpider 2D Image | 2,4-Dichloro-N'-[(E)-1-naphthylmethylene]benzohydrazide | C18H12Cl2N2O

2,4-Dichloro-N'-[(E)-1-naphthylmethylene]benzohydrazide

  • Molecular FormulaC18H12Cl2N2O
  • Average mass343.207 Da
  • Monoisotopic mass342.032654 Da
  • ChemSpider ID7869821

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Dichlor-N'-[(E)-1-naphthylmethylen]benzohydrazid [German] [ACD/IUPAC Name]
2,4-Dichloro-N'-[(E)-1-naphthylmethylene]benzohydrazide [ACD/IUPAC Name]
2,4-Dichloro-N'-[(E)-1-naphtylméthylène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dichloro-, 2-[(1E)-1-naphthalenylmethylene]hydrazide [ACD/Index Name]
2,4-dichloro-N'-[(E)-naphthalen-1-ylmethylidene]benzohydrazide
N-((1E)-2-naphthyl-1-azavinyl)(2,4-dichlorophenyl)carboxamide

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

A0408/0018848 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 94.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2705.80
ACD/KOC (pH 5.5): 9963.97
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2704.44
ACD/KOC (pH 7.4): 9958.95
Polar Surface Area: 41 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 262.1±7.0 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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.9562
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.454E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -8.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2193
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0275  (months      )
   Biowin4 (Primary Survey Model) :   3.0219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2242
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8897
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  7.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5649 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.243E+005
      Log Koc:  5.351 

 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 = 2.773 (BCF = 593.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.237E+007  hours   (1.765E+006 days)
    Half-Life from Model Lake : 4.622E+008  hours   (1.926E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0111          4.31         1000       
   Water     8.09            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  8.17            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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