ChemSpider 2D Image | N-Benzyl-4-{2-[(4-methylphenoxy)acetyl]hydrazino}-4-oxobutanamide | C20H23N3O4

N-Benzyl-4-{2-[(4-methylphenoxy)acetyl]hydrazino}-4-oxobutanamide

  • Molecular FormulaC20H23N3O4
  • Average mass369.414 Da
  • Monoisotopic mass369.168854 Da
  • ChemSpider ID3472898

More details:

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

Butanoic acid, 4-oxo-4-[(phenylmethyl)amino]-, 2-[2-(4-methylphenoxy)acetyl]hydrazide [ACD/Index Name]
N-Benzyl-4-{2-[(4-methylphenoxy)acetyl]hydrazino}-4-oxobutanamid [German] [ACD/IUPAC Name]
N-Benzyl-4-{2-[(4-methylphenoxy)acetyl]hydrazino}-4-oxobutanamide [ACD/IUPAC Name]
N-Benzyl-4-{2-[2-(4-méthylphénoxy)acétyl]hydrazino}-4-oxobutanamide [French] [ACD/IUPAC Name]
355437-36-4 [RN]
AC1N6TEH
AGN-PC-0L87FW
ARONIS000024
CHEMBL1439658
MFCD02603390
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40614421 [DBID]
MLS000538738 [DBID]
SMR000160577 [DBID]
ZINC04656963 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 715.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.6±3.0 kJ/mol
    Flash Point: 386.7±32.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.25
    ACD/KOC (pH 5.5): 196.76
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.23
    ACD/KOC (pH 7.4): 196.53
    Polar Surface Area: 97 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 307.3±3.0 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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-015  (Modified Grain method)
    Subcooled liquid VP: 1.5E-012 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):  323.5
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.614E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -16.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0965
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2176  (months      )
   Biowin4 (Primary Survey Model) :   3.5337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2300
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4956
 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):  2E-010 Pa (1.5E-012 mm Hg)
  Log Koa (Koawin est  ): 18.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+004 
       Octanol/air (Koa) model:  4.74E+005 
   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 =  61.4083 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.443E+005
      Log Koc:  5.159 

 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 = 0.350 (BCF = 2.237)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.88E+015  hours   (1.617E+014 days)
    Half-Life from Model Lake : 4.233E+016  hours   (1.764E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       3.51e-006       4.18         1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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