ChemSpider 2D Image | 2-[(2,4-Dimethylphenyl)amino]-N'-[(1E)-5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene]acetohydrazide | C20H27N3O


  • Molecular FormulaC20H27N3O
  • Average mass325.448 Da
  • Monoisotopic mass325.215424 Da
  • ChemSpider ID4716147
  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2,4-Dimethylphenyl)amino]-N'-[(1E)-5-isopropenyl-2-methyl-2-cyclohexen-1-yliden]acetohydrazid [German] [ACD/IUPAC Name]
2-[(2,4-Dimethylphenyl)amino]-N'-[(1E)-5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene]acetohydrazide [ACD/IUPAC Name]
2-[(2,4-Diméthylphényl)amino]-N'-[(1E)-5-isopropényl-2-méthyl-2-cyclohexén-1-ylidène]acétohydrazide [French] [ACD/IUPAC Name]
(2,4-Dimethyl-phenylamino)-acetic acid (5-isopropenyl-2-methyl-cyclohex-2-enylidene)-hydrazide
2-[(2,4-dimethylphenyl)amino]-N'-[(1E)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ylidene]acetohydrazide (non-preferred name)
349634-66-8 [RN]

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

AN-329/40528853 [DBID]

    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: 1.562
    Molar Refractivity: 98.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 930.08
    ACD/KOC (pH 5.5): 4633.27
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 934.41
    ACD/KOC (pH 7.4): 4654.83
    Polar Surface Area: 53 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 35.7±7.0 dyne/cm
    Molar Volume: 304.6±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) =  6.12
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  483.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.06E-010  (Modified Grain method)
        Subcooled liquid VP: 7.24E-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):  0.05153
           log Kow used: 6.12 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.6303 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.13E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.529E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.12  (KowWin est)
      Log Kaw used:  -8.060  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.180
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4682
       Biowin2 (Non-Linear Model)     :   0.0858
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1953  (months      )
       Biowin4 (Primary Survey Model) :   3.1327  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1855
       Biowin6 (MITI Non-Linear Model):   0.0020
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0259
     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):  9.65E-006 Pa (7.24E-008 mm Hg)
      Log Koa (Koawin est  ): 14.180
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.311 
           Octanol/air (Koa) model:  37.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.918 
           Mackay model           :  0.961 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 220.4588 E-12 cm3/molecule-sec
          Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.582 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): 0.94 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.973E+004
          Log Koc:  4.953 
     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 = 4.013 (BCF = 1.03e+004)
           log Kow used: 6.12 (estimated)
     Volatilization from Water:
        Henry LC:  2.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.959E+006  hours   (2.066E+005 days)
        Half-Life from Model Lake :  5.41E+007  hours   (2.254E+006 days)
     Removal In Wastewater Treatment:
        Total removal:              92.60  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.83  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       0.00483         0.854        1000       
       Water     2.39            1.44e+003    1000       
       Soil      42.4            2.88e+003    1000       
       Sediment  55.2            1.3e+004     0          
         Persistence Time: 4.59e+003 hr

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