ChemSpider 2D Image | (2R)-3-Phenyl-2-{[(2E)-3-phenyl-2-propenoyl]sulfanyl}propanoic acid | C18H16O3S

(2R)-3-Phenyl-2-{[(2E)-3-phenyl-2-propenoyl]sulfanyl}propanoic acid

  • Molecular FormulaC18H16O3S
  • Average mass312.383 Da
  • Monoisotopic mass312.082001 Da
  • ChemSpider ID4947533

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-3-Phenyl-2-{[(2E)-3-phenyl-2-propenoyl]sulfanyl}propanoic acid [ACD/IUPAC Name]
(2R)-3-Phenyl-2-{[(2E)-3-phenyl-2-propenoyl]sulfanyl}propansäure [German] [ACD/IUPAC Name]
Acide (2R)-3-phényl-2-{[(2E)-3-phényl-2-propenoyl]sulfanyl}propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]thio]-, (αR)- [ACD/Index Name]
54845-97-5 [RN]
Benzenepropanoic acid, α-((1-oxo-3-phenyl-2-propenyl)thio)-, (R-(E))-
S-(TRANS-CINNAMOYL)-A-MERCAPTO-SS-PHENYLPROPIONATE
S-(trans-Cinnamoyl)-α-mercapto-β-phenylpropionate
S-Cinnamoyl-α-mercapto-β-phenylpropionate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 512.7±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 263.9±29.8 °C
Index of Refraction: 1.651
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 2.69
ACD/KOC (pH 5.5): 14.24
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 246.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-009  (Modified Grain method)
    Subcooled liquid VP: 2.25E-007 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):  10.15
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9824
   Biowin2 (Non-Linear Model)     :   0.9674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0479
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0702
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  50.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4246 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  39.0846 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.524 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.284 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): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2157
      Log Koc:  3.334 

 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: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.845E+008  hours   (3.685E+007 days)
    Half-Life from Model Lake : 9.649E+009  hours   (4.02E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000118        5.55         1000       
   Water     15.7            360          1000       
   Soil      82.4            720          1000       
   Sediment  1.95            3.24e+003    0          
     Persistence Time: 796 hr

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