ChemSpider 2D Image | MFCD00027415 | C16H14N2O2S

MFCD00027415

  • Molecular FormulaC16H14N2O2S
  • Average mass298.360 Da
  • Monoisotopic mass298.077606 Da
  • ChemSpider ID2147270

More details:






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

4332-95-0 [RN]
4-Imidazolidinone, 5-[(4-hydroxyphenyl)methyl]-3-phenyl-2-thioxo- [ACD/Index Name]
5-(4-Hydroxybenzyl)-3-phenyl-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
5-(4-Hydroxybenzyl)-3-phenyl-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
5-(4-Hydroxybenzyl)-3-phényl-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
5-(4-hydroxybenzyl)-3-phenyl-2-thioxoimidazolidin-4-one
MFCD00027415
PTH-tyrosine
TYROSINE PHENYLTHIOHYDANTOIN
[4332-95-0]
More...

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

BIM-0035194.P001 [DBID]
CBMicro_035219 [DBID]
EU-0074438 [DBID]
MLS000570956 [DBID]
NSC 96434 [DBID]
NSC96434 [DBID]
P3002_SIGMA [DBID]
SMR000193378 [DBID]
ZINC00171200 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 467.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 236.4±26.5 °C
Index of Refraction: 1.730
Molar Refractivity: 84.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.63
ACD/KOC (pH 5.5): 354.81
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.54
ACD/KOC (pH 7.4): 353.56
Polar Surface Area: 85 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 78.3±5.0 dyne/cm
Molar Volume: 211.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-012  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  180
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.328E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -10.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3244
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1727
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9420
 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):  6.6E-008 Pa (4.95E-010 mm Hg)
  Log Koa (Koawin est  ): 13.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.5 
       Octanol/air (Koa) model:  9.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.4543 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 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    :  1609
      Log Koc:  3.207 

 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 = 1.485 (BCF = 30.55)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.363E+009  hours   (9.845E+007 days)
    Half-Life from Model Lake : 2.578E+010  hours   (1.074E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00807         1.97         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.228           8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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