ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-3-[(2E)-2-(1-naphthylmethylene)hydrazino]-3-oxopropanamide | C20H15Cl2N3O2

N-(3,4-Dichlorophenyl)-3-[(2E)-2-(1-naphthylmethylene)hydrazino]-3-oxopropanamide

  • Molecular FormulaC20H15Cl2N3O2
  • Average mass400.258 Da
  • Monoisotopic mass399.054138 Da
  • ChemSpider ID7866024

  • Double-bond stereo - Double-bond stereo

More details:

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

N-(3,4-Dichlorophenyl)-3-[(2E)-2-(1-naphthylmethylene)hydrazino]-3-oxopropanamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-3-[(2E)-2-(1-naphtylméthylène)hydrazino]-3-oxopropanamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)-3-[(2E)-2-(1-naphthylmethylen)hydrazino]-3-oxopropanamid [German] [ACD/IUPAC Name]
Propanoic acid, 3-[(3,4-dichlorophenyl)amino]-3-oxo-, 2-[(1E)-1-naphthalenylmethylene]hydrazide [ACD/Index Name]
N'-((1E)-2-naphthyl-1-azavinyl)-N-(3,4-dichlorophenyl)propane-1,3-diamide
N-(3,4-Dichloro-phenyl)-2-(naphthalen-1-ylmethylene-hydrazinocarbonyl)-acetamide
N-(3,4-dichlorophenyl)-3-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-3-oxopropanamide

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

A0486/0022518 [DBID]
BAS 00405893 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 107.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3943.12
ACD/KOC (pH 5.5): 13039.98
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3462.52
ACD/KOC (pH 7.4): 11450.63
Polar Surface Area: 71 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 296.2±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-014  (Modified Grain method)
    Subcooled liquid VP: 9.12E-012 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):  0.3678
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4023
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8472  (months      )
   Biowin4 (Primary Survey Model) :   3.1450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2178
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4316
 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):  1.22E-009 Pa (9.12E-012 mm Hg)
  Log Koa (Koawin est  ): 16.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E+003 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7609 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.411E+005
      Log Koc:  5.150 

 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 = 2.833 (BCF = 681.2)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.81E+010  hours   (2.838E+009 days)
    Half-Life from Model Lake : 7.429E+011  hours   (3.096E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.012           4.16         1000       
   Water     7.94            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  9.65            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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