ChemSpider 2D Image | 6-Quinolinecarbohydrazide | C10H9N3O

6-Quinolinecarbohydrazide

  • Molecular FormulaC10H9N3O
  • Average mass187.198 Da
  • Monoisotopic mass187.074554 Da
  • ChemSpider ID402099

More details:

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

5382-47-8 [RN]
6-Chinolincarbohydrazid [German] [ACD/IUPAC Name]
6-Quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
6-Quinolinecarbohydrazide [ACD/IUPAC Name]
6-Quinolinecarboxylic acid hydrazide
6-Quinolinecarboxylic acid, hydrazide [ACD/Index Name]
Quinoline-6-carbohydrazide
[5382-47-8] [RN]
14483-99-9 [RN]
6QuinolCON2
More...

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

MFCD01063086 [DBID]
AIDS008970 [DBID]
AIDS-008970 [DBID]
ZINC00171306 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.683
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.55
    ACD/KOC (pH 5.5): 47.08
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.61
    ACD/KOC (pH 7.4): 48.97
    Polar Surface Area: 68 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 144.3±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) =  0.52
    Log Kow (Exper. database match) =  0.35
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-007  (Modified Grain method)
    Subcooled liquid VP: 7.67E-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):  1249
       log Kow used: 0.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.266E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (exp database)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6584
   Biowin2 (Non-Linear Model)     :   0.5867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7855  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1685
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.00102 Pa (7.67E-006 mm Hg)
  Log Koa (Koawin est  ): 13.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00293 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0958 
       Mackay model           :  0.19 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0745 E-12 cm3/molecule-sec
      Half-Life =     0.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1106
      Log Koc:  3.044 

 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: 0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.789E+011  hours   (2.829E+010 days)
    Half-Life from Model Lake : 7.406E+012  hours   (3.086E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       3.11e-008       16           1000       
   Water     37.8            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


    Advertisement