ChemSpider 2D Image | 2-(3,4-Dimethylphenyl)-N'-[4-(2-methyl-2-propanyl)cyclohexylidene]-4-quinolinecarbohydrazide | C28H33N3O

2-(3,4-Dimethylphenyl)-N'-[4-(2-methyl-2-propanyl)cyclohexylidene]-4-quinolinecarbohydrazide

  • Molecular FormulaC28H33N3O
  • Average mass427.581 Da
  • Monoisotopic mass427.262360 Da
  • ChemSpider ID2821205

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(3,4-Dimethylphenyl)-N'-[4-(2-methyl-2-propanyl)cyclohexyliden]-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
2-(3,4-Diméthylphényl)-N'-[4-(2-méthyl-2-propanyl)cyclohexylidène]-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-N'-[4-(2-methyl-2-propanyl)cyclohexylidene]-4-quinolinecarbohydrazide [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(3,4-dimethylphenyl)-, 2-[4-(1,1-dimethylethyl)cyclohexylidene]hydrazide [ACD/Index Name]
2-(3,4-Dimethyl-phenyl)-quinoline-4-carboxylic acid (4-tert-butyl-cyclohexylidene)-hydrazide
MFCD02244900
N'-(4-tert-butylcyclohexylidene)-2-(3,4-dimethylphenyl)quinoline-4-carbohydrazide
N-[(4-TERT-BUTYLCYCLOHEXYLIDENE)AMINO]-2-(3,4-DIMETHYLPHENYL)QUINOLINE-4-CARBOXAMIDE
N-{[4-(tert-butyl)cyclohexylidene]azamethyl}[2-(3,4-dimethylphenyl)(4-quinolyl)]carboxamide

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: 1.603
Molar Refractivity: 131.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 44163.05
ACD/KOC (pH 5.5): 73412.80
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 44422.21
ACD/KOC (pH 7.4): 73843.59
Polar Surface Area: 54 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 381.3±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) =  8.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-014  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  5.468e-005
       log Kow used: 8.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.87  (KowWin est)
  Log Kaw used:  -10.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4694
   Biowin2 (Non-Linear Model)     :   0.0258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8924  (months      )
   Biowin4 (Primary Survey Model) :   2.9403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2511
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6845
 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):  3.64E-009 Pa (2.73E-011 mm Hg)
  Log Koa (Koawin est  ): 19.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  824 
       Octanol/air (Koa) model:  1.11E+007 
   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 =  34.3869 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.279E+007
      Log Koc:  7.516 

 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 = 2.246 (BCF = 176.2)
       log Kow used: 8.87 (estimated)

 Volatilization from Water:
    Henry LC:  4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.027E+009  hours   (1.261E+008 days)
    Half-Life from Model Lake : 3.302E+010  hours   (1.376E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0256          7.46         1000       
   Water     1.24            1.44e+003    1000       
   Soil      37.5            2.88e+003    1000       
   Sediment  61.2            1.3e+004     0          
     Persistence Time: 5.56e+003 hr

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