ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-6-methyl-4-quinolinecarbohydrazide | C19H19N3O3

2-(3,4-Dimethoxyphenyl)-6-methyl-4-quinolinecarbohydrazide

  • Molecular FormulaC19H19N3O3
  • Average mass337.372 Da
  • Monoisotopic mass337.142639 Da
  • ChemSpider ID2552559

More details:

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

2-(3,4-Dimethoxyphenyl)-6-methyl-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-6-méthyl-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-6-methyl-4-quinolinecarbohydrazide [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-6-methylquinoline-4-carbohydrazide
4-Quinolinecarboxylic acid, 2-(3,4-dimethoxyphenyl)-6-methyl-, hydrazide [ACD/Index Name]
590355-39-8 [RN]
2-(3,4-Dimethoxy-phenyl)-6-methyl-quinoline-4-carboxylic acid hydrazide
VS-05813

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

MFCD03420410 [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: 1.630
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.24
    ACD/KOC (pH 5.5): 232.19
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.40
    ACD/KOC (pH 7.4): 234.79
    Polar Surface Area: 86 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 273.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-012  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  56.15
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5902.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.281E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -16.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9054
   Biowin2 (Non-Linear Model)     :   0.9641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1743
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0068
 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):  1.17E-007 Pa (8.76E-010 mm Hg)
  Log Koa (Koawin est  ): 19.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.7 
       Octanol/air (Koa) model:  5.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9400 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.574E+004
      Log Koc:  4.553 

 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 = 1.210 (BCF = 16.23)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.073E+015  hours   (1.28E+014 days)
    Half-Life from Model Lake : 3.352E+016  hours   (1.397E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       4.73e-009       4.76         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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