ChemSpider 2D Image | (3E)-N-(1,3-Benzodioxol-5-yl)-3-{[(cyclohexylamino)(oxo)acetyl]hydrazono}butanamide | C19H24N4O5

(3E)-N-(1,3-Benzodioxol-5-yl)-3-{[(cyclohexylamino)(oxo)acetyl]hydrazono}butanamide

  • Molecular FormulaC19H24N4O5
  • Average mass388.418 Da
  • Monoisotopic mass388.174683 Da
  • ChemSpider ID7841740
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-N-(1,3-Benzodioxol-5-yl)-3-{[(cyclohexylamino)(oxo)acetyl]hydrazono}butanamid [German] [ACD/IUPAC Name]
(3E)-N-(1,3-Benzodioxol-5-yl)-3-{[(cyclohexylamino)(oxo)acetyl]hydrazono}butanamide [ACD/IUPAC Name]
(3E)-N-(1,3-Benzodioxol-5-yl)-3-{[2-(cyclohexylamino)-2-oxoacétyl]hydrazono}butanamide [French] [ACD/IUPAC Name]
Acetic acid, 2-(cyclohexylamino)-2-oxo-, 2-[(1E)-3-(1,3-benzodioxol-5-ylamino)-1-methyl-3-oxopropylidene]hydrazide [ACD/Index Name]
(3E)-N-(1,3-benzodioxol-5-yl)-3-{2-[(cyclohexylamino)(oxo)acetyl]hydrazinylidene}butanamide
N-1,3-benzodioxol-5-yl-3-{[(cyclohexylamino)(oxo)acetyl]hydrazono}butanamide
N-Benzo[1,3]dioxol-5-yl-3-(cyclohexylaminooxalyl-hydrazono)-butyramide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 99.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 11.02
ACD/KOC (pH 5.5): 193.98
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.97
ACD/KOC (pH 7.4): 192.94
Polar Surface Area: 118 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 275.6±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-016  (Modified Grain method)
    Subcooled liquid VP: 7.66E-013 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):  1031
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.802E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -16.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2882
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2150  (months      )
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0120
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7690
 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):  1.02E-010 Pa (7.66E-013 mm Hg)
  Log Koa (Koawin est  ): 16.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E+004 
       Octanol/air (Koa) model:  1.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.4933 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.741E+014  hours   (2.392E+013 days)
    Half-Life from Model Lake : 6.263E+015  hours   (2.609E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.68e-005       0.845        1000       
   Water     46.5            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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