ChemSpider 2D Image | 3,4,5-Triethoxybenzohydrazide | C13H20N2O4

3,4,5-Triethoxybenzohydrazide

  • Molecular FormulaC13H20N2O4
  • Average mass268.309 Da
  • Monoisotopic mass268.142303 Da
  • ChemSpider ID1512997

More details:

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

3,4,5-Triethoxybenzohydrazid [German] [ACD/IUPAC Name]
3,4,5-Triethoxybenzohydrazide [ACD/IUPAC Name]
3,4,5-Triéthoxybenzohydrazide [French] [ACD/IUPAC Name]
3,4,5-Triethoxy-benzoic acid hydrazide
379254-36-1 [RN]
Benzoic acid, 3,4,5-triethoxy-, hydrazide [ACD/Index Name]
[379254-36-1] [RN]
1,2,3-triethoxybenzene-5-carbohydrazide
BENZOIC ACID,3,4,5-TRIETHOXY-, HYDRAZIDE
VS-06549

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

MFCD03147243 [DBID]
ZINC02390389 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.522
    Molar Refractivity: 72.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 3.90
    ACD/KOC (pH 5.5): 92.02
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 3.91
    ACD/KOC (pH 7.4): 92.44
    Polar Surface Area: 83 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 238.5±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  1290
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.661E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -12.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0155
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4319  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2925
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0185
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 14.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  30.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4891 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1033
      Log Koc:  3.014 

 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 = 0.347 (BCF = 2.221)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.141E+011  hours   (8.92E+009 days)
    Half-Life from Model Lake : 2.335E+012  hours   (9.731E+010 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       9.33e-008       2.32         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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