ChemSpider 2D Image | 3,4-Dimethoxybenzohydrazide | C9H12N2O3

3,4-Dimethoxybenzohydrazide

  • Molecular FormulaC9H12N2O3
  • Average mass196.203 Da
  • Monoisotopic mass196.084793 Da
  • ChemSpider ID1255493

More details:

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

3,4-Dimethoxybenzohydrazid [German] [ACD/IUPAC Name]
3,4-Dimethoxybenzohydrazide [ACD/IUPAC Name]
3,4-Diméthoxybenzohydrazide [French] [ACD/IUPAC Name]
41764-74-3 [RN]
Benzoic acid, 3,4-dimethoxy-, hydrazide [ACD/Index Name]
[41764-74-3] [RN]
1,2-dimethoxybenzene-4-carbohydrazide
255-541-7 [EINECS]
2-Piperazinecarboxamide [ACD/Index Name] [ACD/IUPAC Name]
3,4-Dimethoxybenzenecarbohydrazide
More...

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

CCRIS 4693 [DBID]
MFCD00017061 [DBID]
ZINC01458097 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A10404
      36/37/38 Alfa Aesar A10404
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10404
      H315-H319-H335 Alfa Aesar A10404
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10404
      Warning Alfa Aesar A10404
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10404

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: 1.545
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.75
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.88
Polar Surface Area: 74 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 165.0±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-006  (Modified Grain method)
    Subcooled liquid VP: 3.85E-005 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):  2154
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4311e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.793E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -11.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9180
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1714
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7467
 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):  0.00513 Pa (3.85E-005 mm Hg)
  Log Koa (Koawin est  ): 11.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000584 
       Octanol/air (Koa) model:  0.194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0207 
       Mackay model           :  0.0447 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1159 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.53
      Log Koc:  1.712 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.531E+010  hours   (1.055E+009 days)
    Half-Life from Model Lake : 2.761E+011  hours   (1.151E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.61e-007       10.6         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

Click to predict properties on the Chemicalize site


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