ChemSpider 2D Image | (S)-4-hydroxyphenytoin | C15H12N2O3

(S)-4-hydroxyphenytoin

  • Molecular FormulaC15H12N2O3
  • Average mass268.267 Da
  • Monoisotopic mass268.084778 Da
  • ChemSpider ID627916

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-5-(4-Hydroxyphenyl)-5-phenyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5S)-5-(4-Hydroxyphenyl)-5-phenyl-2,4-imidazolidinedione [ACD/IUPAC Name]
(5S)-5-(4-Hydroxyphényl)-5-phényl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
(S)-4-hydroxyphenytoin
2,4-Imidazolidinedione, 5-(4-hydroxyphenyl)-5-phenyl-, (5S)- [ACD/Index Name]
57496-20-5 [RN]
(5S)-5-(4-hydroxyphenyl)-5-phenyl-hydantoin
(5S)-5-(4-hydroxyphenyl)-5-phenylimidazolidine-2,4-dione
(5S)-5-(4-hydroxyphenyl)-5-phenyl-imidazolidine-2,4-dione
2,4-IMIDAZOLIDINEDIONE, 5-(4-HYDROXYPHENYL)-5-PHENYL-, (S)-
More...

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

NJ1YQ8177I [DBID]
UNII:NJ1YQ8177I [DBID]
UNII-NJ1YQ8177I [DBID]
ZINC00119642 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.06
ACD/KOC (pH 5.5): 218.90
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.07
ACD/KOC (pH 7.4): 202.27
Polar Surface Area: 78 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 199.0±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) =  1.68
    Log Kow (Exper. database match) =  1.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  2510
       log Kow used: 1.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.420E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (exp database)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.5458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1198
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0581
 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):  2.44E-008 Pa (1.83E-010 mm Hg)
  Log Koa (Koawin est  ): 15.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  123 
       Octanol/air (Koa) model:  284 
   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 =  46.4173 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.765 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    :  7657
      Log Koc:  3.884 

 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 = 0.609 (BCF = 4.064)
       log Kow used: 1.70 (expkow database)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.047E+011  hours   (3.769E+010 days)
    Half-Life from Model Lake : 9.869E+012  hours   (4.112E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       8.59e-005       5.53         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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