ChemSpider 2D Image | 2-Methyl-N'-(3,4,5-trimethoxybenzoyl)-3-furohydrazide | C16H18N2O6

2-Methyl-N'-(3,4,5-trimethoxybenzoyl)-3-furohydrazide

  • Molecular FormulaC16H18N2O6
  • Average mass334.324 Da
  • Monoisotopic mass334.116486 Da
  • ChemSpider ID727524

More details:

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

2-Methyl-N'-(3,4,5-trimethoxybenzoyl)-3-furohydrazid [German] [ACD/IUPAC Name]
2-Methyl-N'-(3,4,5-trimethoxybenzoyl)-3-furohydrazide [ACD/IUPAC Name]
2-Méthyl-N'-(3,4,5-triméthoxybenzoyl)-3-furohydrazide [French] [ACD/IUPAC Name]
2-methyl-N'-(3,4,5-trimethoxybenzoyl)furan-3-carbohydrazide
3-Furancarboxylic acid, 2-methyl-, 2-(3,4,5-trimethoxybenzoyl)hydrazide [ACD/Index Name]
(2-methyl(3-furyl))-N-[(3,4,5-trimethoxyphenyl)carbonylamino]carboxamide
2-methyl-N'-[(3,4,5-trimethoxyphenyl)carbonyl]furan-3-carbohydrazide
3,4,5-Trimethoxy-benzoic acid N'-(2-methyl-furan-3-carbonyl)-hydrazide
356769-95-4 [RN]
AC1LH6KP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40719031 [DBID]
BAS 03219026 [DBID]
ZINC00358408 [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: 588.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.5±30.1 °C
    Index of Refraction: 1.549
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.70
    ACD/KOC (pH 5.5): 88.81
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.68
    ACD/KOC (pH 7.4): 88.36
    Polar Surface Area: 99 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 269.1±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-009 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):  302.7
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3531.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -13.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0388
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2111  (months      )
   Biowin4 (Primary Survey Model) :   3.5282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0058
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3779
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 14.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.3517 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1142
      Log Koc:  3.058 

 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 = 0.567 (BCF = 3.689)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.003E+011  hours   (2.084E+010 days)
    Half-Life from Model Lake : 5.457E+012  hours   (2.274E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1.62e-005       1.77         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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