ChemSpider 2D Image | N'-[(2E)-3-(2-Furyl)-2-methyl-2-propen-1-ylidene]-2-phenyl-4-quinolinecarbohydrazide | C24H19N3O2

N'-[(2E)-3-(2-Furyl)-2-methyl-2-propen-1-ylidene]-2-phenyl-4-quinolinecarbohydrazide

  • Molecular FormulaC24H19N3O2
  • Average mass381.427 Da
  • Monoisotopic mass381.147736 Da
  • ChemSpider ID1379327
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Quinolinecarboxylic acid, 2-phenyl-, 2-[(2E)-3-(2-furanyl)-2-methyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
N'-[(2E)-3-(2-Furyl)-2-methyl-2-propen-1-yliden]-2-phenyl-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
N'-[(2E)-3-(2-Furyl)-2-méthyl-2-propén-1-ylidène]-2-phényl-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(2E)-3-(2-Furyl)-2-methyl-2-propen-1-ylidene]-2-phenyl-4-quinolinecarbohydrazide [ACD/IUPAC Name]
2-Phenyl-quinoline-4-carboxylic acid (3-furan-2-yl-2-methyl-allylidene)-hydrazide

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

MLS000569036 [DBID]
SMR000177036 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 114.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4443.55
ACD/KOC (pH 5.5): 14175.87
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4474.72
ACD/KOC (pH 7.4): 14275.30
Polar Surface Area: 67 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 321.7±7.0 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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-013  (Modified Grain method)
    Subcooled liquid VP: 9.09E-011 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):  0.1016
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -12.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6940
   Biowin2 (Non-Linear Model)     :   0.3524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3599
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5053
 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):  1.21E-008 Pa (9.09E-011 mm Hg)
  Log Koa (Koawin est  ): 18.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  248 
       Octanol/air (Koa) model:  2.7E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.9501 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.454E+006
      Log Koc:  6.976 

 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 = 3.442 (BCF = 2766)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.141E+011  hours   (8.922E+009 days)
    Half-Life from Model Lake : 2.336E+012  hours   (9.733E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.000449        0.264        1000       
   Water     6.24            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  31.6            8.1e+003     0          
     Persistence Time: 2.53e+003 hr




                    

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