ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-3-[(2E)-2-(4-isopropylbenzylidene)hydrazino]-3-oxopropanamide | C19H19Cl2N3O2

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

  • Molecular FormulaC19H19Cl2N3O2
  • Average mass392.279 Da
  • Monoisotopic mass391.085419 Da
  • ChemSpider ID7870662

  • 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-(4-isopropylbenzylidene)hydrazino]-3-oxopropanamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-3-[(2E)-2-(4-isopropylbenzylidène)hydrazino]-3-oxopropanamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)-3-[(2E)-2-(4-isopropylbenzyliden)hydrazino]-3-oxopropanamid [German] [ACD/IUPAC Name]
Propanoic acid, 3-[(3,4-dichlorophenyl)amino]-3-oxo-, 2-[(1E)-[4-(1-methylethyl)phenyl]methylene]hydrazide [ACD/Index Name]
N-(3,4-dichlorophenyl)-3-oxo-3-{(2E)-2-[4-(propan-2-yl)benzylidene]hydrazinyl}propanamide
N'-{(1E)-2-[4-(methylethyl)phenyl]-1-azavinyl}-N-(3,4-dichlorophenyl)propane-1,3-diamide

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

A0536/0024720 [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: 1.598
Molar Refractivity: 104.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2737.86
ACD/KOC (pH 5.5): 10045.11
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2515.66
ACD/KOC (pH 7.4): 9229.87
Polar Surface Area: 71 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 306.9±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-013  (Modified Grain method)
    Subcooled liquid VP: 1.23E-010 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):  0.2376
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.190E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -10.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4608
   Biowin2 (Non-Linear Model)     :   0.0347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7900  (months      )
   Biowin4 (Primary Survey Model) :   3.0880  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2277
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3858
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 15.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  1.3E+003 
   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 =  18.3569 E-12 cm3/molecule-sec
      Half-Life =     0.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.992 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    :  6.147E+004
      Log Koc:  4.789 

 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 = 3.049 (BCF = 1119)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.381E+009  hours   (1.409E+008 days)
    Half-Life from Model Lake : 3.688E+010  hours   (1.537E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0157          14           1000       
   Water     6.82            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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