ChemSpider 2D Image | (5R)-5-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-1,3-thiazolidin-4-one | C18H27NO2S

(5R)-5-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-1,3-thiazolidin-4-one

  • Molecular FormulaC18H27NO2S
  • Average mass321.478 Da
  • Monoisotopic mass321.176239 Da
  • ChemSpider ID558705

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-5-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5R)-5-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5R)-5-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzyl]-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, (5R)- [ACD/Index Name]
(5R)-5-(3,5-ditert-butyl-4-hydroxy-benzyl)thiazolidin-4-one
(5R)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one
(5R)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methyl]-1,3-thiazolidin-4-one
(5R)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-thiazolidinone
(5R)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methyl]thiazolidin-4-one
136433-51-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 460.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 232.6±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 706.07
ACD/KOC (pH 5.5): 3808.97
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 706.06
ACD/KOC (pH 7.4): 3808.90
Polar Surface Area: 75 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 290.8±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  12.11
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.811E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -9.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6073
   Biowin2 (Non-Linear Model)     :   0.3045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9918  (months      )
   Biowin4 (Primary Survey Model) :   3.2536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0772
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1902
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 13.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  22.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2263 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.01E+005
      Log Koc:  5.004 

 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 = 1.969 (BCF = 93.19)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.465E+008  hours   (1.444E+007 days)
    Half-Life from Model Lake :  3.78E+009  hours   (1.575E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.00115         4.56         1000       
   Water     8.47            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.87            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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