ChemSpider 2D Image | (5S)-5-(3,4-Dihydroxybenzyl)-3-phenyl-2-thioxo-4-imidazolidinone | C16H14N2O3S

(5S)-5-(3,4-Dihydroxybenzyl)-3-phenyl-2-thioxo-4-imidazolidinone

  • Molecular FormulaC16H14N2O3S
  • Average mass314.359 Da
  • Monoisotopic mass314.072510 Da
  • ChemSpider ID2299811

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-5-(3,4-Dihydroxybenzyl)-3-phenyl-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
(5S)-5-(3,4-Dihydroxybenzyl)-3-phenyl-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
(5S)-5-(3,4-Dihydroxybenzyl)-3-phényl-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
4-Imidazolidinone, 5-[(3,4-dihydroxyphenyl)methyl]-3-phenyl-2-thioxo-, (5S)- [ACD/Index Name]
(S)-5-((3,4-Dihydroxyphenyl)methyl)-3-phenyl-2-thioxo-4-imidazolidinone
(S)-5-(3,4-Dihydroxybenzyl)-3-phenyl-2-thioxoimidazolidin-4-one
132828-63-8 [RN]
4-Imidazolidinone, 5-((3,4-dihydroxyphenyl)methyl)-3-phenyl-2-thioxo-, (S)-
Phenylthiohydantoin-3,4-dihydroxyphenylalanine
Pth-dopa

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

Density: 1.5±0.1 g/cm3
Boiling Point: 513.1±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 264.1±30.9 °C
Index of Refraction: 1.762
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.86
ACD/KOC (pH 5.5): 204.40
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.74
ACD/KOC (pH 7.4): 202.36
Polar Surface Area: 105 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 91.4±5.0 dyne/cm
Molar Volume: 208.0±5.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-014  (Modified Grain method)
    Subcooled liquid VP: 6.43E-012 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):  372.9
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.073E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -14.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4326
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8208  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1811
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7658
 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):  8.57E-010 Pa (6.43E-012 mm Hg)
  Log Koa (Koawin est  ): 17.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E+003 
       Octanol/air (Koa) model:  3.09E+004 
   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 = 147.0023 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2661
      Log Koc:  3.425 

 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 = 1.115 (BCF = 13.04)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.333E+013  hours   (9.72E+011 days)
    Half-Life from Model Lake : 2.545E+014  hours   (1.06E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       8.56e-005       1.75         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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