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Search term: MF = 'C_{20}H_{16}O_{3}S'
ChemSpider 2D Image | 2-(5-Benzoyl-2-phenyl-3-thienyl)propanoic acid | C20H16O3S

2-(5-Benzoyl-2-phenyl-3-thienyl)propanoic acid

  • Molecular FormulaC20H16O3S
  • Average mass336.404 Da
  • Monoisotopic mass336.082001 Da
  • ChemSpider ID446359

More details:

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

2-(5-Benzoyl-2-phenyl-3-thienyl)propanoic acid [ACD/IUPAC Name]
2-(5-Benzoyl-2-phenyl-3-thienyl)propansäure [German] [ACD/IUPAC Name]
3-Thiopheneacetic acid, 5-benzoyl-α-methyl-2-phenyl- [ACD/Index Name]
Acide 2-(5-benzoyl-2-phényl-3-thiényl)propanoïque [French] [ACD/IUPAC Name]
2-(5-Benzoyl-2-phenyl-thiophen-3-yl)-propionic acid

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

AIDS185638 [DBID]
AIDS-185638 [DBID]
BAS 00085209 [DBID]
CBDivE_012308 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 295.6±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 63.14
ACD/KOC (pH 5.5): 272.69
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 4.75
Polar Surface Area: 83 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 267.0±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.77E-008 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):  2.259
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.194E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -10.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9778
   Biowin2 (Non-Linear Model)     :   0.9307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7670  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0913
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1433
 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):  2.36E-006 Pa (1.77E-008 mm Hg)
  Log Koa (Koawin est  ): 15.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27 
       Octanol/air (Koa) model:  258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1153 E-12 cm3/molecule-sec
      Half-Life =     0.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6016
      Log Koc:  3.779 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+009  hours   (5.067E+007 days)
    Half-Life from Model Lake : 1.327E+010  hours   (5.528E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00104         18.2         1000       
   Water     14.5            360          1000       
   Soil      78.8            720          1000       
   Sediment  6.63            3.24e+003    0          
     Persistence Time: 833 hr

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