ChemSpider 2D Image | 4-Acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide | C17H18ClN3O4

4-Acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide

  • Molecular FormulaC17H18ClN3O4
  • Average mass363.796 Da
  • Monoisotopic mass363.098572 Da
  • ChemSpider ID1576115

More details:

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

1H-Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-, 2-(5-chloro-2-methoxybenzoyl)hydrazide [ACD/Index Name]
4-Acetyl-N'-(5-chlor-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrol-2-carbohydrazid [German] [ACD/IUPAC Name]
4-Acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide [ACD/IUPAC Name]
4-Acétyl-N'-(5-chloro-2-méthoxybenzoyl)-3,5-diméthyl-1H-pyrrole-2-carbohydrazide [French] [ACD/IUPAC Name]

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

ZINC02639703 [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: 677.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 363.5±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.63
ACD/KOC (pH 5.5): 176.08
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.60
ACD/KOC (pH 7.4): 175.56
Polar Surface Area: 100 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 276.4±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-014  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  87.46
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4538.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.468E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -16.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6400
   Biowin2 (Non-Linear Model)     :   0.2274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9583  (months      )
   Biowin4 (Primary Survey Model) :   3.0754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3156
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9690
 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):  5.51E-009 Pa (4.13E-011 mm Hg)
  Log Koa (Koawin est  ): 18.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  545 
       Octanol/air (Koa) model:  4.58E+005 
   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 = 153.1881 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  383.3
      Log Koc:  2.584 

 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 = 0.053 (BCF = 1.129)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.251E+014  hours   (3.021E+013 days)
    Half-Life from Model Lake : 7.911E+015  hours   (3.296E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       4.19e-007       1.68         1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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