ChemSpider 2D Image | Ethyl 4-{2-[(4-biphenylyloxy)acetyl]hydrazino}-4-oxobutanoate | C20H22N2O5

Ethyl 4-{2-[(4-biphenylyloxy)acetyl]hydrazino}-4-oxobutanoate

  • Molecular FormulaC20H22N2O5
  • Average mass370.399 Da
  • Monoisotopic mass370.152863 Da
  • ChemSpider ID1553753

More details:

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

4-{2-[2-(4-Biphénylyloxy)acétyl]hydrazino}-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanedioic acid, monoethyl ester, 2-[2-([1,1'-biphenyl]-4-yloxy)acetyl]hydrazide [ACD/Index Name]
Ethyl 4-{2-[(4-biphenylyloxy)acetyl]hydrazino}-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-{2-[(4-biphenylyloxy)acetyl]hydrazino}-4-oxobutanoat [German] [ACD/IUPAC Name]
3-{N'-[2-(Biphenyl-4-yloxy)-acetyl]-hydrazinocarbonyl}-propionic acid ethyl ester
651707-95-8 [RN]
ethyl 3-{N-[2-(4-phenylphenoxy)acetylamino]carbamoyl}propanoate
ethyl 4-(2-(2-([1,1'-biphenyl]-4-yloxy)acetyl)hydrazinyl)-4-oxobutanoate
ethyl 4-{2-[(biphenyl-4-yloxy)acetyl]hydrazino}-4-oxobutanoate
ethyl 4-{2-[(biphenyl-4-yloxy)acetyl]hydrazinyl}-4-oxobutanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02551786 [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: 635.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.1±30.1 °C
    Index of Refraction: 1.552
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 22.20
    ACD/KOC (pH 5.5): 320.13
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 22.18
    ACD/KOC (pH 7.4): 319.80
    Polar Surface Area: 94 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 309.6±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.49E-011 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):  38.96
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1844.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -13.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0054
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0482
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5697
 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):  5.99E-009 Pa (4.49E-011 mm Hg)
  Log Koa (Koawin est  ): 15.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  501 
       Octanol/air (Koa) model:  682 
   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 =  37.6753 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.407 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    :  1.009E+004
      Log Koc:  4.004 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.173 (BCF = 14.9)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.755E+011  hours   (1.981E+010 days)
    Half-Life from Model Lake : 5.187E+012  hours   (2.161E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.000717        6.81         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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