ChemSpider 2D Image | 3,5-Di-tert-butyl-4-hydroxy-N-(2-methoxy-phenyl)-thiobenzamide | C22H29NO2S


  • Molecular FormulaC22H29NO2S
  • Average mass371.536 Da
  • Monoisotopic mass371.191895 Da
  • ChemSpider ID10483317

More details:

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

4-Hydroxy-N-(2-methoxyphenyl)-3,5-bis(2-methyl-2-propanyl)benzenecarbothioamide [ACD/IUPAC Name]
4-Hydroxy-N-(2-méthoxyphényl)-3,5-bis(2-méthyl-2-propanyl)benzènecarbothioamide [French] [ACD/IUPAC Name]
4-Hydroxy-N-(2-methoxyphenyl)-3,5-bis(2-methyl-2-propanyl)benzolcarbothioamid [German] [ACD/IUPAC Name]
Benzenecarbothioamide, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-N-(2-methoxyphenyl)- [ACD/Index Name]
3,5-ditert-butyl-4-hydroxy-N-(2-methoxyphenyl)benzenecarbothioamide (en)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 231.5±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 24775.61
ACD/KOC (pH 5.5): 48603.11
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22439.55
ACD/KOC (pH 7.4): 44020.39
Polar Surface Area: 74 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 332.0±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.3435
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.469E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -9.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6607
   Biowin2 (Non-Linear Model)     :   0.5336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8979  (months      )
   Biowin4 (Primary Survey Model) :   3.3271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1803
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2711
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 14.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2270 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.853E+004
      Log Koc:  4.455 

 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 = 3.092 (BCF = 1237)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+008  hours   (5.301E+006 days)
    Half-Life from Model Lake : 1.388E+009  hours   (5.783E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00151         4.82         1000       
   Water     4.04            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  35.3            1.3e+004     0          
     Persistence Time: 4.27e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form