ChemSpider 2D Image | 3,4,5-Trimethoxy-N'-[(2E)-3-(2-thienyl)-2-propenoyl]benzohydrazide | C17H18N2O5S

3,4,5-Trimethoxy-N'-[(2E)-3-(2-thienyl)-2-propenoyl]benzohydrazide

  • Molecular FormulaC17H18N2O5S
  • Average mass362.400 Da
  • Monoisotopic mass362.093628 Da
  • ChemSpider ID1175035

  • Double-bond stereo - Double-bond stereo

More details:

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

3,4,5-Trimethoxy-N'-[(2E)-3-(2-thienyl)-2-propenoyl]benzohydrazid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N'-[(2E)-3-(2-thienyl)-2-propenoyl]benzohydrazide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N'-[(2E)-3-(2-thiényl)-2-propenoyl]benzohydrazide [French] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N'-[(2E)-3-(2-thienyl)prop-2-enoyl]benzohydrazide
Benzoic acid, 3,4,5-trimethoxy-, 2-[(2E)-1-oxo-3-(2-thienyl)-2-propen-1-yl]hydrazide [ACD/Index Name]
(2E)-3-(2-thienyl)-N-[(3,4,5-trimethoxyphenyl)carbonylamino]prop-2-enamide
3,4,5-Trimethoxy-benzoic acid N'-(3-thiophen-2-yl-acryloyl)-hydrazide
3,4,5-trimethoxy-N'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]benzohydrazide
3,4,5-trimethoxy-N'-[(E)-3-(2-thienyl)-2-propenoyl]benzohydrazide
3,4,5-trimethoxy-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
More...

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

ZINC01298154 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 636.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.8±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 97.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.59
    ACD/KOC (pH 5.5): 162.21
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.53
    ACD/KOC (pH 7.4): 161.12
    Polar Surface Area: 114 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 282.6±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-010 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):  210.3
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1950.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.705E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -14.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9707
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2239  (months      )
   Biowin4 (Primary Survey Model) :   3.5562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0986
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5072
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 15.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  2.03E+003 
   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 = 128.6574 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 131.3174 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.998 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.977 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5635
      Log Koc:  3.751 

 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 = 0.557 (BCF = 3.605)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.846E+012  hours   (3.686E+011 days)
    Half-Life from Model Lake :  9.65E+013  hours   (4.021E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.23e-005       1.85         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement