ChemSpider 2D Image | N'-[4-(2-Methyl-2-propanyl)cyclohexylidene]dodecanehydrazide | C22H42N2O

N'-[4-(2-Methyl-2-propanyl)cyclohexylidene]dodecanehydrazide

  • Molecular FormulaC22H42N2O
  • Average mass350.582 Da
  • Monoisotopic mass350.329712 Da
  • ChemSpider ID3313846

  • Double-bond stereo - Double-bond stereo

More details:

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

Dodecanoic acid, 2-[4-(1,1-dimethylethyl)cyclohexylidene]hydrazide [ACD/Index Name]
N'-[4-(2-Methyl-2-propanyl)cyclohexyliden]dodecanhydrazid [German] [ACD/IUPAC Name]
N'-[4-(2-Methyl-2-propanyl)cyclohexylidene]dodecanehydrazide [ACD/IUPAC Name]
N'-[4-(2-Méthyl-2-propanyl)cyclohexylidène]dodécanehydrazide [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.501
Molar Refractivity: 108.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 7.12
ACD/BCF (pH 5.5): 151816.42
ACD/KOC (pH 5.5): 177905.67
ACD/LogD (pH 7.4): 7.12
ACD/BCF (pH 7.4): 152029.61
ACD/KOC (pH 7.4): 178155.48
Polar Surface Area: 41 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 33.0±7.0 dyne/cm
Molar Volume: 366.8±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):  462.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-009  (Modified Grain method)
    Subcooled liquid VP: 2.44E-007 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):  0.0001622
       log Kow used: 8.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.87  (KowWin est)
  Log Kaw used:  -3.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5051
   Biowin2 (Non-Linear Model)     :   0.1360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3239
   Biowin6 (MITI Non-Linear Model):   0.1184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3149
 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):  3.25E-005 Pa (2.44E-007 mm Hg)
  Log Koa (Koawin est  ): 12.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0922 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.769 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8136 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.432E+006
      Log Koc:  6.156 

 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 = 0.742 (BCF = 5.525)
       log Kow used: 8.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      383.9  hours   (16 days)
    Half-Life from Model Lake :       4345  hours   (181 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       0.0836          8.07         1000       
   Water     1.82            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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