Found 67 results

Search term: MF = 'C_{28}H_{28}ClN_{3}OS'
ChemSpider 2D Image | 2-(4-tert-Butylphenyl)-N'-[(1E)-1-(5-chloro-2-thienyl)butylidene]quinoline-4-carbohydrazide | C28H28ClN3OS

2-(4-tert-Butylphenyl)-N'-[(1E)-1-(5-chloro-2-thienyl)butylidene]quinoline-4-carbohydrazide

  • Molecular FormulaC28H28ClN3OS
  • Average mass490.059 Da
  • Monoisotopic mass489.164154 Da
  • ChemSpider ID4820977

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(4-tert-Butylphenyl)-N'-[(1E)-1-(5-chloro-2-thienyl)butylidene]quinoline-4-carbohydrazide
4-Quinolinecarboxylic acid, 2-[4-(1,1-dimethylethyl)phenyl]-, 2-[(1E)-1-(5-chloro-2-thienyl)butylidene]hydrazide [ACD/Index Name]
N'-[(1E)-1-(5-Chlor-2-thienyl)butyliden]-2-[4-(2-methyl-2-propanyl)phenyl]-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-(5-Chloro-2-thiényl)butylidène]-2-[4-(2-méthyl-2-propanyl)phényl]-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(1E)-1-(5-Chloro-2-thienyl)butylidene]-2-[4-(2-methyl-2-propanyl)phenyl]-4-quinolinecarbohydrazide [ACD/IUPAC Name]
2-(4-tert-butylphenyl)-N'-[(1E)-1-(5-chlorothiophen-2-yl)butylidene]quinoline-4-carbohydrazide
2-(4-tert-butylphenyl)-N-[(E)-1-(5-chlorothiophen-2-yl)butylideneamino]quinoline-4-carboxamide
2-(4-tert-butylphenyl)-N'-[1-(5-chloro-2-thienyl)butylidene]-4-quinolinecarbohydrazide
2-(4-TERT-BUTYLPHENYL)-N-[1-(5-CHLOROTHIOPHEN-2-YL)BUTYLIDENEAMINO]QUINOLINE-4-CARBOXAMIDE
2-(4-TERT-BUTYLPHENYL)-N`-[(1E)-1-(5-CHLOROTHIOPHEN-2-YL)BUTYLIDENE]QUINOLINE-4-CARBOHYDRAZIDE
More...

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

AK-968/41025497 [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: 1.626
    Molar Refractivity: 143.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 8.09
    ACD/LogD (pH 5.5): 7.13
    ACD/BCF (pH 5.5): 154674.53
    ACD/KOC (pH 5.5): 179880.81
    ACD/LogD (pH 7.4): 7.14
    ACD/BCF (pH 7.4): 155858.81
    ACD/KOC (pH 7.4): 181258.11
    Polar Surface Area: 83 Å2
    Polarizability: 56.9±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 405.9±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) =  9.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-016  (Modified Grain method)
    Subcooled liquid VP: 9.15E-013 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):  1.132e-005
       log Kow used: 9.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00027653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.429E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.21  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1479
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6975  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4811
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2165
 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):  1.22E-010 Pa (9.15E-013 mm Hg)
  Log Koa (Koawin est  ): 21.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+004 
       Octanol/air (Koa) model:  8.55E+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 =  28.8477 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.449 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    :  1.169E+008
      Log Koc:  8.068 

 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 = 1.783 (BCF = 60.69)
       log Kow used: 9.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+011  hours   (4.737E+009 days)
    Half-Life from Model Lake :  1.24E+012  hours   (5.168E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0115          8.9          1000       
   Water     0.639           4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  51.1            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement