ChemSpider 2D Image | 2,4-Dichloro-N-(3-methyl-1-{(2E)-2-[4-(2-methyl-2-propanyl)benzylidene]hydrazino}-1-oxo-2-butanyl)benzamide | C23H27Cl2N3O2

2,4-Dichloro-N-(3-methyl-1-{(2E)-2-[4-(2-methyl-2-propanyl)benzylidene]hydrazino}-1-oxo-2-butanyl)benzamide

  • Molecular FormulaC23H27Cl2N3O2
  • Average mass448.385 Da
  • Monoisotopic mass447.148041 Da
  • ChemSpider ID17537309

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Dichlor-N-(3-methyl-1-{(2E)-2-[4-(2-methyl-2-propanyl)benzyliden]hydrazino}-1-oxo-2-butanyl)benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-(3-methyl-1-{(2E)-2-[4-(2-methyl-2-propanyl)benzylidene]hydrazino}-1-oxo-2-butanyl)benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-(3-méthyl-1-{(2E)-2-[4-(2-méthyl-2-propanyl)benzylidène]hydrazino}-1-oxo-2-butanyl)benzamide [French] [ACD/IUPAC Name]
N-{1-[(2E)-2-(4-tert-Butylbenzylidene)hydrazino]-3-methyl-1-oxobutan-2-yl}-2,4-dichlorobenzamide (non-preferred name)
N-[1-(4-tert-Butyl-benzylidene-hydrazinocarbonyl)-2-methyl-propyl]-2,4-dichloro-benzamide
N-{1-[(2E)-2-(4-tert-butylbenzylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl}-2,4-dichlorobenzamide (non-preferred name)

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.573
Molar Refractivity: 123.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13243.64
ACD/KOC (pH 5.5): 31054.19
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13242.80
ACD/KOC (pH 7.4): 31052.22
Polar Surface Area: 71 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 373.9±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-014  (Modified Grain method)
    Subcooled liquid VP: 2.3E-011 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):  0.01776
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -9.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1955
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5287  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4668
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2351
 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):  3.07E-009 Pa (2.3E-011 mm Hg)
  Log Koa (Koawin est  ): 14.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  978 
       Octanol/air (Koa) model:  217 
   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 =  35.1091 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.656 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    :  8.396E+005
      Log Koc:  5.924 

 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 = 3.749 (BCF = 5604)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.424E+007  hours   (3.093E+006 days)
    Half-Life from Model Lake : 8.099E+008  hours   (3.374E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.0269          7.31         1000       
   Water     1.87            4.32e+003    1000       
   Soil      55.5            8.64e+003    1000       
   Sediment  42.6            3.89e+004    0          
     Persistence Time: 9.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement