ChemSpider 2D Image | N-Benzyl-4-[(2E)-2-(5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene)hydrazino]-4-oxobutanamide | C21H27N3O2

N-Benzyl-4-[(2E)-2-(5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene)hydrazino]-4-oxobutanamide

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID4907441
  • Double-bond stereo - Double-bond stereo


More details:






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

Butanoic acid, 4-oxo-4-[(phenylmethyl)amino]-, 2-[(1E)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ylidene]hydrazide [ACD/Index Name]
N-Benzyl-4-[(2E)-2-(5-isopropenyl-2-methyl-2-cyclohexen-1-yliden)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
N-Benzyl-4-[(2E)-2-(5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-Benzyl-4-[(2E)-2-(5-isopropényl-2-méthyl-2-cyclohexén-1-ylidène)hydrazino]-4-oxobutanamide [French] [ACD/IUPAC Name]
N-Benzyl-4-{(2E)-2-[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ylidene]hydrazino}-4-oxobutanamide
327069-10-3 [RN]
butanoic acid, 4-oxo-4-[(phenylmethyl)amino]-, [2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ylidene]hydrazide
C21H27N3O2
MFCD02603345
N-{[2-methyl-5-(1-methylvinyl)cyclohex-2-enylidene]azamethyl}-N'-benzylbutane-1,4-diamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40614245 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.568
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 273.53
ACD/KOC (pH 5.5): 1931.94
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 273.56
ACD/KOC (pH 7.4): 1932.18
Polar Surface Area: 71 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 319.6±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-012  (Modified Grain method)
    Subcooled liquid VP: 4.59E-010 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):  0.8383
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -9.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9175
   Biowin2 (Non-Linear Model)     :   0.9227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0573
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5264
 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):  6.12E-008 Pa (4.59E-010 mm Hg)
  Log Koa (Koawin est  ): 13.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49 
       Octanol/air (Koa) model:  22.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.2073 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.147E+005
      Log Koc:  5.498 

 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 = 2.769 (BCF = 587.8)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+008  hours   (5.248E+006 days)
    Half-Life from Model Lake : 1.374E+009  hours   (5.725E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0319          1.03         1000       
   Water     14.1            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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