ChemSpider 2D Image | N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-2-(4-isopropylphenyl)-4-quinolinecarbohydrazide | C27H23N3O3

N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-2-(4-isopropylphenyl)-4-quinolinecarbohydrazide

  • Molecular FormulaC27H23N3O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267638

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Quinolinecarboxylic acid, 2-[4-(1-methylethyl)phenyl]-, 2-[(1E)-1,3-benzodioxol-5-ylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-1,3-Benzodioxol-5-ylmethylen]-2-(4-isopropylphenyl)-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-1,3-Benzodioxol-5-ylméthylène]-2-(4-isopropylphényl)-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-2-(4-isopropylphenyl)-4-quinolinecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-2-(4-isopropylphenyl)quinoline-4-carbohydrazide
2-(4-Isopropyl-phenyl)-quinoline-4-carboxylic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
445243-58-3 [RN]
MFCD02244197
MIDDPLQKMIVBLD-RWPZCVJISA-N
N-((1E)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azavinyl){2-[4-(methylethyl)phenyl](4-quinolyl)}carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41025616 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-015  (Modified Grain method)
    Subcooled liquid VP: 2.53E-012 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):  0.008837
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.150E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8578
   Biowin2 (Non-Linear Model)     :   0.8664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0413  (months      )
   Biowin4 (Primary Survey Model) :   3.3022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0993
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2805
 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):  3.37E-010 Pa (2.53E-012 mm Hg)
  Log Koa (Koawin est  ): 21.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E+003 
       Octanol/air (Koa) model:  9.18E+008 
   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 =  68.1197 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.869E+006
      Log Koc:  6.687 

 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 = 4.084 (BCF = 1.213e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+014  hours   (4.814E+012 days)
    Half-Life from Model Lake :  1.26E+015  hours   (5.251E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       1.9e-005        3.77         1000       
   Water     1.97            1.44e+003    1000       
   Soil      47.5            2.88e+003    1000       
   Sediment  50.5            1.3e+004     0          
     Persistence Time: 5.54e+003 hr

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