ChemSpider 2D Image | N'-(5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene)-3-phenylpropanohydrazide | C19H24N2O

N'-(5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene)-3-phenylpropanohydrazide

  • Molecular FormulaC19H24N2O
  • Average mass296.407 Da
  • Monoisotopic mass296.188873 Da
  • ChemSpider ID5016062
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzenepropanoic acid, 2-[(1Z)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ylidene]hydrazide [ACD/Index Name]
N'-(5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene)-3-phenylpropanohydrazide
N'-[(1Z)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yliden]-3-phenylpropanhydrazid [German] [ACD/IUPAC Name]
N'-[(1Z)-5-Isopropenyl-2-methyl-2-cyclohexen-1-ylidene]-3-phenylpropanehydrazide [ACD/IUPAC Name]
N'-[(1Z)-5-Isopropényl-2-méthyl-2-cyclohexén-1-ylidène]-3-phénylpropanehydrazide [French] [ACD/IUPAC Name]
316131-07-4 [RN]
3-Phenyl-propionic acid (5-isopropenyl-2-methyl-cyclohex-2-enylidene)-hydrazide
benzenepropanoic acid, [(1Z)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ylidene]hydrazide
benzenepropanoic acid, [2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ylidene]hydrazide
c19h24n2o
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.553
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1739.36
ACD/KOC (pH 5.5): 7261.90
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1739.63
ACD/KOC (pH 7.4): 7262.99
Polar Surface Area: 41 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 285.5±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  0.09053
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.601E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -6.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7892
   Biowin2 (Non-Linear Model)     :   0.7642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0636
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0990
 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):  6.55E-005 Pa (4.91E-007 mm Hg)
  Log Koa (Koawin est  ): 12.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0458 
       Octanol/air (Koa) model:  0.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9182 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 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): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.669E+005
      Log Koc:  5.426 

 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 = 3.946 (BCF = 8838)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.109E+004  hours   (2546 days)
    Half-Life from Model Lake : 6.666E+005  hours   (2.778E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.018           1.07         1000       
   Water     3.88            900          1000       
   Soil      36.7            1.8e+003     1000       
   Sediment  59.4            8.1e+003     0          
     Persistence Time: 2.56e+003 hr




                    

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