ChemSpider 2D Image | 2-Cyclopropyl-4-quinolinecarbohydrazide | C13H13N3O

2-Cyclopropyl-4-quinolinecarbohydrazide

  • Molecular FormulaC13H13N3O
  • Average mass227.262 Da
  • Monoisotopic mass227.105865 Da
  • ChemSpider ID3543508

More details:

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

119778-68-6 [RN]
2-Cyclopropyl-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
2-Cyclopropyl-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
2-Cyclopropyl-4-quinolinecarbohydrazide [ACD/IUPAC Name]
2-Cyclopropylquinoline-4-carbohydrazide
4-Quinolinecarboxylic acid, 2-cyclopropyl-, hydrazide [ACD/Index Name]
[119778-68-6] [RN]
2-Cyclopropyl-quinoline-4-carboxylic acid hydrazide

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

MFCD00178250 [DBID]
ZINC00246632 [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: 1.702
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.14
    ACD/KOC (pH 5.5): 94.56
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.40
    ACD/KOC (pH 7.4): 100.42
    Polar Surface Area: 68 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 67.5±3.0 dyne/cm
    Molar Volume: 172.3±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-008  (Modified Grain method)
    Subcooled liquid VP: 9.62E-007 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):  799.2
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4365e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.932E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -13.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6940
   Biowin2 (Non-Linear Model)     :   0.5887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6221  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2662
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0375
 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):  0.000128 Pa (9.62E-007 mm Hg)
  Log Koa (Koawin est  ): 15.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.458 
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7647 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6799
      Log Koc:  3.832 

 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 = 0.738 (BCF = 5.476)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.739E+011  hours   (3.641E+010 days)
    Half-Life from Model Lake : 9.533E+012  hours   (3.972E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.18e-008       14.5         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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