ChemSpider 2D Image | 1-(4-Fluorophenyl)-2,5-dimethyl-N'-[4-(2-methyl-2-propanyl)cyclohexylidene]-1H-pyrrole-3-carbohydrazide | C23H30FN3O

1-(4-Fluorophenyl)-2,5-dimethyl-N'-[4-(2-methyl-2-propanyl)cyclohexylidene]-1H-pyrrole-3-carbohydrazide

  • Molecular FormulaC23H30FN3O
  • Average mass383.502 Da
  • Monoisotopic mass383.237305 Da
  • ChemSpider ID3128486

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Fluorophenyl)-2,5-dimethyl-N'-[4-(2-methyl-2-propanyl)cyclohexylidene]-1H-pyrrole-3-carbohydrazide [ACD/IUPAC Name]
1-(4-Fluorophényl)-2,5-diméthyl-N'-[4-(2-méthyl-2-propanyl)cyclohexylidène]-1H-pyrrole-3-carbohydrazide [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-2,5-dimethyl-N'-[4-(2-methyl-2-propanyl)cyclohexyliden]-1H-pyrrol-3-carbohydrazid [German] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 1-(4-fluorophenyl)-2,5-dimethyl-, 2-[4-(1,1-dimethylethyl)cyclohexylidene]hydrazide [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.571
Molar Refractivity: 111.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6816.70
ACD/KOC (pH 5.5): 19303.77
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6759.55
ACD/KOC (pH 7.4): 19141.91
Polar Surface Area: 46 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 37.0±7.0 dyne/cm
Molar Volume: 338.6±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) =  7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-011  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  0.000831
       log Kow used: 7.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.741E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.81  (KowWin est)
  Log Kaw used:  -10.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3196
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5829  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0174  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1272
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3982
 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):  1.06E-006 Pa (7.98E-009 mm Hg)
  Log Koa (Koawin est  ): 18.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  1.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.6601 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.647E+006
      Log Koc:  6.423 

 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 = 3.703 (BCF = 5044)
       log Kow used: 7.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.94E+009  hours   (1.642E+008 days)
    Half-Life from Model Lake : 4.298E+010  hours   (1.791E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       4.32e-005       1.55         1000       
   Water     0.598           4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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