ChemSpider 2D Image | ({(2S,3R)-3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid | C20H32O4S

({(2S,3R)-3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid

  • Molecular FormulaC20H32O4S
  • Average mass368.531 Da
  • Monoisotopic mass368.202118 Da
  • ChemSpider ID7975192

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

({(2S,3R)-3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid
{[(2S,3R)-3-{[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]sulfanyl}-2-butanyl]oxy}acetic acid [ACD/IUPAC Name]
{[(2S,3R)-3-{[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]sulfanyl}-2-butanyl]oxy}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(1S,2R)-2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropoxy]- [ACD/Index Name]
Acide {[(2S,3R)-3-{[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]sulfanyl}-2-butanyl]oxy}acétique [French] [ACD/IUPAC Name]
[2-(3,5-Di-tert-butyl-4-hydroxy-phenylsulfanyl)-1-methyl-propoxy]-acetic acid

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

SC-45662 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 241.8±28.7 °C
Index of Refraction: 1.542
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 28.78
ACD/KOC (pH 5.5): 96.29
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 3.45
Polar Surface Area: 92 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 331.7±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  2.964
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.800E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -11.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0454
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0344
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9553
 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):  4.92E-006 Pa (3.69E-008 mm Hg)
  Log Koa (Koawin est  ): 16.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  3.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4444 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3794
      Log Koc:  3.579 

 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: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.159E+009  hours   (2.983E+008 days)
    Half-Life from Model Lake :  7.81E+010  hours   (3.254E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       3.17e-005       3.15         1000       
   Water     8.6             900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  15.8            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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