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Search term: MF = 'C_{25}H_{25}N_{3}O_{3}S'
ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-[4-({2-[(2E)-3-(2-thienyl)-2-propenoyl]hydrazino}carbonyl)phenyl]benzamide | C25H25N3O3S

4-(2-Methyl-2-propanyl)-N-[4-({2-[(2E)-3-(2-thienyl)-2-propenoyl]hydrazino}carbonyl)phenyl]benzamide

  • Molecular FormulaC25H25N3O3S
  • Average mass447.549 Da
  • Monoisotopic mass447.161652 Da
  • ChemSpider ID1175042

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(2-Methyl-2-propanyl)-N-[4-({2-[(2E)-3-(2-thienyl)-2-propenoyl]hydrazino}carbonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-[4-({2-[(2E)-3-(2-thienyl)-2-propenoyl]hydrazino}carbonyl)phenyl]benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-[4-({2-[(2E)-3-(2-thiényl)-2-propenoyl]hydrazino}carbonyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-(1,1-dimethylethyl)benzoyl]amino]-, 2-[(2E)-1-oxo-3-(2-thienyl)-2-propen-1-yl]hydrazide [ACD/Index Name]
(2E)-N-[(4-{[4-(tert-butyl)phenyl]carbonylamino}phenyl)carbonylamino]-3-(2-thienyl)prop-2-enamide
4-(tert-butyl)-N-[4-({2-[(E)-3-(2-thienyl)-2-propenoyl]hydrazino}carbonyl)phenyl]benzamide
4-TERT-BUTYL-N-(4-{N`-[(2E)-3-(THIOPHEN-2-YL)PROP-2-ENOYL]HYDRAZINECARBONYL}PHENYL)BENZAMIDE
4-tert-butyl-N-[4-({2-[(2E)-3-(2-thienyl)prop-2-enoyl]hydrazino}carbonyl)phenyl]benzamide
4-tert-butyl-N-[4-({2-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]hydrazinyl}carbonyl)phenyl]benzamide
4-tert-butyl-N-[4-({2-[3-(2-thienyl)acryloyl]hydrazino}carbonyl)phenyl]benzamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 632.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.3±31.5 °C
    Index of Refraction: 1.653
    Molar Refractivity: 130.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 310.51
    ACD/KOC (pH 5.5): 2115.56
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 309.41
    ACD/KOC (pH 7.4): 2108.11
    Polar Surface Area: 116 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 356.1±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-018  (Modified Grain method)
    Subcooled liquid VP: 9.86E-015 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):  0.1389
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -16.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5607
   Biowin2 (Non-Linear Model)     :   0.0848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9438  (months      )
   Biowin4 (Primary Survey Model) :   3.2540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6941
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5015
 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):  1.31E-012 Pa (9.86E-015 mm Hg)
  Log Koa (Koawin est  ): 21.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+006 
       Octanol/air (Koa) model:  9.25E+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 =  55.4363 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  58.0963 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.315 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.209 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.34E+004
      Log Koc:  4.728 

 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 = 2.948 (BCF = 887.2)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.47E+015  hours   (1.446E+014 days)
    Half-Life from Model Lake : 3.785E+016  hours   (1.577E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000365        3.93         1000       
   Water     7.07            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

    Click to predict properties on the Chemicalize site


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