ChemSpider 2D Image | N'-[(1E)-5-Isopropenyl-2-methyl-2-cyclohexen-1-ylidene]-2-(2-isopropyl-5-methylphenoxy)acetohydrazide | C22H30N2O2

N'-[(1E)-5-Isopropenyl-2-methyl-2-cyclohexen-1-ylidene]-2-(2-isopropyl-5-methylphenoxy)acetohydrazide

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID4773196

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2-Isopropyl-5-methylphenoxy)-N'-[(1E)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ylidene]acetohydrazide
Acetic acid, 2-[5-methyl-2-(1-methylethyl)phenoxy]-, 2-[(1E)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ylidene]hydrazide [ACD/Index Name]
N'-[(1E)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yliden]-2-(2-isopropyl-5-methylphenoxy)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-5-Isopropenyl-2-methyl-2-cyclohexen-1-ylidene]-2-(2-isopropyl-5-methylphenoxy)acetohydrazide [ACD/IUPAC Name]
N'-[(1E)-5-Isopropényl-2-méthyl-2-cyclohexén-1-ylidène]-2-(2-isopropyl-5-méthylphénoxy)acétohydrazide [French] [ACD/IUPAC Name]
(2-Isopropyl-5-methyl-phenoxy)-acetic acid (5-isopropenyl-2-methyl-cyclohex-2-enylidene)-hydrazide
2-(2-ISOPROPYL-5-METHYLPHENOXY)-N`-[(1E)-2-METHYL-5-(PROP-1-EN-2-YL)CYCLOHEX-2-EN-1-YLIDENE]ACETOHYDRAZIDE
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
2-[5-methyl-2-(methylethyl)phenoxy]-N-{[2-methyl-5-(1-methylvinyl)cyclohex-2-enylidene]azamethyl}acetamide
2-[5-methyl-2-(propan-2-yl)phenoxy]-N'-[(1E)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ylidene]acetohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41080867 [DBID]

    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: 1.541
    Molar Refractivity: 106.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3745.58
    ACD/KOC (pH 5.5): 12575.09
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3745.78
    ACD/KOC (pH 7.4): 12575.73
    Polar Surface Area: 51 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 33.7±7.0 dyne/cm
    Molar Volume: 337.6±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-010  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  0.002006
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  -6.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8200
   Biowin2 (Non-Linear Model)     :   0.7986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2080  (months      )
   Biowin4 (Primary Survey Model) :   3.2763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0306
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4388
 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):  6.6E-006 Pa (4.95E-008 mm Hg)
  Log Koa (Koawin est  ): 13.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  22.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8079 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.957E+005
      Log Koc:  5.695 

 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 = 4.033 (BCF = 1.078e+004)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+005  hours   (4548 days)
    Half-Life from Model Lake : 1.191E+006  hours   (4.962E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00814         0.844        1000       
   Water     1.43            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.71e+003 hr

    Click to predict properties on the Chemicalize site


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