ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-{4-[(2E)-3-(2-thienyl)-2-propenoyl]phenyl}benzamide | C24H23NO2S

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

  • Molecular FormulaC24H23NO2S
  • Average mass389.510 Da
  • Monoisotopic mass389.144958 Da
  • ChemSpider ID4686993

  • 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-[(2E)-3-(2-thienyl)-2-propenoyl]phenyl}benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-{4-[(2E)-3-(2-thienyl)-2-propenoyl]phenyl}benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-{4-[(2E)-3-(2-thiényl)-2-propenoyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1,1-dimethylethyl)-N-[4-[(2E)-1-oxo-3-(2-thienyl)-2-propen-1-yl]phenyl]- [ACD/Index Name]
4-tert-Butyl-N-[4-(3-thiophen-2-yl-acryloyl)-phenyl]-benzamide
4-TERT-BUTYL-N-{4-[(2E)-3-(THIOPHEN-2-YL)PROP-2-ENOYL]PHENYL}BENZAMIDE

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

BAS 00835012 [DBID]
ZINC04852257 [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: 500.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.4±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11189.90
ACD/KOC (pH 5.5): 27525.72
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11189.88
ACD/KOC (pH 7.4): 27525.66
Polar Surface Area: 74 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 324.9±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-012  (Modified Grain method)
    Subcooled liquid VP: 6.26E-010 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):  0.02221
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.369E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -11.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5952
   Biowin2 (Non-Linear Model)     :   0.1184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0496  (months      )
   Biowin4 (Primary Survey Model) :   3.3155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0307
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8934
 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):  8.35E-008 Pa (6.26E-010 mm Hg)
  Log Koa (Koawin est  ): 17.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.9 
       Octanol/air (Koa) model:  1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4363 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.0963 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.888 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.725 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.048E+004
      Log Koc:  4.484 

 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 = 3.152 (BCF = 1421)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.568E+010  hours   (6.533E+008 days)
    Half-Life from Model Lake :  1.71E+011  hours   (7.127E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.000426        4.73         1000       
   Water     2.2             1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  48.9            1.3e+004     0          
     Persistence Time: 5.35e+003 hr

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