ChemSpider 2D Image | (2E)-2-Benzylidene-N-tert-butyl-N-(2,2-dichlorovinyl)hydrazinecarboxamide | C14H17Cl2N3O

(2E)-2-Benzylidene-N-tert-butyl-N-(2,2-dichlorovinyl)hydrazinecarboxamide

  • Molecular FormulaC14H17Cl2N3O
  • Average mass314.210 Da
  • Monoisotopic mass313.074860 Da
  • ChemSpider ID7874211

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Benzylidene-N-(2,2-dichlorovinyl)-N-(2-methyl-2-propanyl)hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-Benzylidène-N-(2,2-dichlorovinyl)-N-(2-méthyl-2-propanyl)hydrazinecarboxamide [French] [ACD/IUPAC Name]
(2E)-2-Benzylidene-N-tert-butyl-N-(2,2-dichlorovinyl)hydrazinecarboxamide
(2E)-2-Benzyliden-N-(2,2-dichlorvinyl)-N-(2-methyl-2-propanyl)hydrazincarboxamid [German] [ACD/IUPAC Name]
Hydrazinecarboxamide, N-(2,2-dichloroethenyl)-N-(1,1-dimethylethyl)-2-(phenylmethylene)-, (2E)- [ACD/Index Name]
(2E)-2-benzylidene-N-tert-butyl-N-(2,2-dichloroethenyl)hydrazinecarboxamide
benzaldehyde N-(tert-butyl)-N-(2,2-dichlorovinyl)semicarbazone
N-((1E)-2-phenyl-1-azavinyl)[(2,2-dichlorovinyl)(tert-butyl)amino]carboxamide

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

A1554/0067664 [DBID]

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: 1.543
Molar Refractivity: 84.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 462.41
ACD/KOC (pH 5.5): 2813.36
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 461.92
ACD/KOC (pH 7.4): 2810.39
Polar Surface Area: 45 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 268.4±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 3.6E-006 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):  2.235
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.294 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.034E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -7.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3193
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9683  (months      )
   Biowin4 (Primary Survey Model) :   3.0446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1141
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0656
 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):  0.00048 Pa (3.6E-006 mm Hg)
  Log Koa (Koawin est  ): 11.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  0.142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.184 
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3672 E-12 cm3/molecule-sec
      Half-Life =     0.941 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.291 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.51E+004
      Log Koc:  4.400 

 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 = 2.597 (BCF = 395.1)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+006  hours   (5.372E+004 days)
    Half-Life from Model Lake : 1.406E+007  hours   (5.86E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.00461         22.5         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.79            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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