ChemSpider 2D Image | 2-(2,4-Dichlorobenzoyl)-2-(2-methyl-2-propanyl)-N-phenylhydrazinecarboxamide | C18H19Cl2N3O2

2-(2,4-Dichlorobenzoyl)-2-(2-methyl-2-propanyl)-N-phenylhydrazinecarboxamide

  • Molecular FormulaC18H19Cl2N3O2
  • Average mass380.268 Da
  • Monoisotopic mass379.085419 Da
  • ChemSpider ID1037152

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

2-(2,4-Dichlorbenzoyl)-2-(2-methyl-2-propanyl)-N-phenylhydrazincarboxamid [German] [ACD/IUPAC Name]
2-(2,4-Dichlorobenzoyl)-2-(2-methyl-2-propanyl)-N-phenylhydrazinecarboxamide [ACD/IUPAC Name]
2-(2,4-Dichlorobenzoyl)-2-(2-méthyl-2-propanyl)-N-phénylhydrazinecarboxamide [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dichloro-, 1-(1,1-dimethylethyl)-2-[(phenylamino)carbonyl]hydrazide [ACD/Index Name]
1-[tert-butyl-(2,4-dichlorobenzoyl)amino]-3-phenylurea
2-tert-butyl-2-(2,4-dichlorobenzoyl)-N-phenylhydrazinecarboxamide
403739-85-5 [RN]
AC1LO60D
AGN-PC-0K2D3B
MCULE-3090064723
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-359/40796519 [DBID]
ZINC01016429 [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: 1.620
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 296.47
    ACD/KOC (pH 5.5): 2045.18
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 247.21
    ACD/KOC (pH 7.4): 1705.35
    Polar Surface Area: 61 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 288.0±3.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-011  (Modified Grain method)
    Subcooled liquid VP: 9.58E-009 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):  2.563
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1458
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7555  (months      )
   Biowin4 (Primary Survey Model) :   2.8199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6452
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0867
 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):  1.28E-006 Pa (9.58E-009 mm Hg)
  Log Koa (Koawin est  ): 16.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35 
       Octanol/air (Koa) model:  2.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0394 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6468
      Log Koc:  3.811 

 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 = 2.184 (BCF = 152.9)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.511E+011  hours   (3.13E+010 days)
    Half-Life from Model Lake : 8.194E+012  hours   (3.414E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       9.79e-007       4.27         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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