ChemSpider 2D Image | 4-(2,4-Dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carbohydrazide | C13H11Cl2N3O2

4-(2,4-Dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carbohydrazide

  • Molecular FormulaC13H11Cl2N3O2
  • Average mass312.151 Da
  • Monoisotopic mass311.022827 Da
  • ChemSpider ID3029399

More details:

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

1H-Pyrrole-2-carboxylic acid, 4-(2,4-dichlorobenzoyl)-1-methyl-, hydrazide [ACD/Index Name]
4-(2,4-Dichlorbenzoyl)-1-methyl-1H-pyrrol-2-carbohydrazid [German] [ACD/IUPAC Name]
4-(2,4-Dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carbohydrazide [ACD/IUPAC Name]
4-(2,4-Dichlorobenzoyl)-1-méthyl-1H-pyrrole-2-carbohydrazide [French] [ACD/IUPAC Name]
338395-66-7 [RN]
4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbohydrazide
MFCD00141855 [MDL number]

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

ZINC02508547 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.656
    Molar Refractivity: 77.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.83
    ACD/KOC (pH 5.5): 137.58
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.85
    ACD/KOC (pH 7.4): 137.95
    Polar Surface Area: 77 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 209.5±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-010  (Modified Grain method)
    Subcooled liquid VP: 7.28E-008 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):  124.6
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.006E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -14.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2409
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0737  (months      )
   Biowin4 (Primary Survey Model) :   3.0445  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4179
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9171
 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):  9.71E-006 Pa (7.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  1.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7817 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1557
      Log Koc:  3.192 

 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 = 0.193 (BCF = 1.561)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.572E+013  hours   (6.55E+011 days)
    Half-Life from Model Lake : 1.715E+014  hours   (7.146E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       7.33e-009       5.26         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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