ChemSpider 2D Image | 3-Phenylpropyl 5-(2-{4-[(3,4-dimethylphenyl)amino]-4-oxobutanoyl}hydrazino)-5-oxopentanoate | C26H33N3O5

3-Phenylpropyl 5-(2-{4-[(3,4-dimethylphenyl)amino]-4-oxobutanoyl}hydrazino)-5-oxopentanoate

  • Molecular FormulaC26H33N3O5
  • Average mass467.557 Da
  • Monoisotopic mass467.242035 Da
  • ChemSpider ID4105685

More details:

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

3-Phenylpropyl 5-(2-{4-[(3,4-dimethylphenyl)amino]-4-oxobutanoyl}hydrazino)-5-oxopentanoate [ACD/IUPAC Name]
3-Phenylpropyl-5-(2-{4-[(3,4-dimethylphenyl)amino]-4-oxobutanoyl}hydrazino)-5-oxopentanoat [German] [ACD/IUPAC Name]
5-(2-{4-[(3,4-Diméthylphényl)amino]-4-oxobutanoyl}hydrazino)-5-oxopentanoate de 3-phénylpropyle [French] [ACD/IUPAC Name]
Pentanedioic acid, mono(3-phenylpropyl) ester, 2-[4-[(3,4-dimethylphenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
3-phenylpropyl 4-(N-{3-[N-(3,4-dimethylphenyl)carbamoyl]propanoylamino}carbamoyl)butanoate
3-phenylpropyl 5-(2-{4-[(3,4-dimethylphenyl)amino]-4-oxobutanoyl}hydrazinyl)-5-oxopentanoate
3-phenylpropyl 5-[2-[4-(3,4-dimethylanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoate
3-phenylpropyl 5-{2-[4-(3,4-dimethylanilino)-4-oxobutanoyl]hydrazino}-5-oxopentanoate
4-{N'-[3-(3,4-Dimethyl-phenylcarbamoyl)-propionyl]-hydrazinocarbonyl}-butyric acid 3-phenyl-propyl ester
MFCD07084023

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 753.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.7±3.0 kJ/mol
    Flash Point: 409.2±32.9 °C
    Index of Refraction: 1.570
    Molar Refractivity: 130.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 257.63
    ACD/KOC (pH 5.5): 1850.95
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 257.56
    ACD/KOC (pH 7.4): 1850.43
    Polar Surface Area: 114 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 396.2±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-018  (Modified Grain method)
    Subcooled liquid VP: 8.52E-015 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):  1.224
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -18.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2014
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0494  (months      )
   Biowin4 (Primary Survey Model) :   3.4068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1426
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7886
 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):  1.14E-012 Pa (8.52E-015 mm Hg)
  Log Koa (Koawin est  ): 21.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+006 
       Octanol/air (Koa) model:  9.35E+008 
   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 =  71.4147 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.797 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    :  3.96E+005
      Log Koc:  5.598 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.982 (BCF = 95.87)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.526E+016  hours   (2.719E+015 days)
    Half-Life from Model Lake : 7.119E+017  hours   (2.966E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       2.67e-005       3.6          1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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