ChemSpider 2D Image | Ethyl 4-({[2-(4-butoxybenzoyl)hydrazino]carbonyl}amino)benzoate | C21H25N3O5

Ethyl 4-({[2-(4-butoxybenzoyl)hydrazino]carbonyl}amino)benzoate

  • Molecular FormulaC21H25N3O5
  • Average mass399.440 Da
  • Monoisotopic mass399.179413 Da
  • ChemSpider ID2227052

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

4-({[2-(4-Butoxybenzoyl)hydrazino]carbonyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-butoxy-, 2-[[[4-(ethoxycarbonyl)phenyl]amino]carbonyl]hydrazide [ACD/Index Name]
Ethyl 4-({[2-(4-butoxybenzoyl)hydrazino]carbonyl}amino)benzoate [ACD/IUPAC Name]
ethyl 4-({[2-(4-butoxybenzoyl)hydrazinyl]carbonyl}amino)benzoate
Ethyl-4-({[2-(4-butoxybenzoyl)hydrazino]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
701276-25-7 [RN]
ethyl 4-({N-[(4-butoxyphenyl)carbonylamino]carbamoyl}amino)benzoate
ethyl 4-(2-(4-butoxybenzoyl)hydrazinecarboxamido)benzoate
ethyl 4-[({2-[(4-butoxyphenyl)carbonyl]hydrazinyl}carbonyl)amino]benzoate
ETHYL 4-{[N`-(4-BUTOXYBENZOYL)HYDRAZINECARBONYL]AMINO}BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05060327 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.584
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.54
    ACD/KOC (pH 5.5): 1535.99
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 197.17
    ACD/KOC (pH 7.4): 1525.42
    Polar Surface Area: 106 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 327.5±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  0.4778
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -16.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9719
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8466  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0460
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0496
 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):  6.95E-009 Pa (5.21E-011 mm Hg)
  Log Koa (Koawin est  ): 21.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  432 
       Octanol/air (Koa) model:  2.71E+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 =  53.8992 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.381 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    :  1703
      Log Koc:  3.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.183E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.856  years  
  Kb Half-Life at pH 7:      18.565  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.735 (BCF = 543.8)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.831E+015  hours   (7.63E+013 days)
    Half-Life from Model Lake : 1.998E+016  hours   (8.324E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       1.35e-007       4.76         1000       
   Water     10.1            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  6.92            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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