ChemSpider 2D Image | 3,5-Di-tert-butyl-N-(1,3-thiazol-2-yl)benzamide | C18H24N2OS

3,5-Di-tert-butyl-N-(1,3-thiazol-2-yl)benzamide

  • Molecular FormulaC18H24N2OS
  • Average mass316.461 Da
  • Monoisotopic mass316.160919 Da
  • ChemSpider ID776633

More details:

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

3,5-Bis(2-methyl-2-propanyl)-N-(1,3-thiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3,5-Bis(2-methyl-2-propanyl)-N-(1,3-thiazol-2-yl)benzamide [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)-N-(1,3-thiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
3,5-Di-tert-butyl-N-(1,3-thiazol-2-yl)benzamide
Benzamide, 3,5-bis(1,1-dimethylethyl)-N-2-thiazolyl- [ACD/Index Name]
3,5-di-tert-butyl-N-1,3-thiazol-2-ylbenzamide

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

ZINC00462569 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.576
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8350.71
ACD/KOC (pH 5.5): 22247.80
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 4508.23
ACD/KOC (pH 7.4): 12010.74
Polar Surface Area: 70 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 284.4±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-009  (Modified Grain method)
    Subcooled liquid VP: 2.89E-007 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):  0.04353
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.687E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -9.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4392
   Biowin2 (Non-Linear Model)     :   0.0962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0214  (months      )
   Biowin4 (Primary Survey Model) :   3.2897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0761
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3548
 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):  3.85E-005 Pa (2.89E-007 mm Hg)
  Log Koa (Koawin est  ): 15.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  1.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9080 E-12 cm3/molecule-sec
      Half-Life =     0.769 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.003E+004
      Log Koc:  4.001 

 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 = 4.127 (BCF = 1.34e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+008  hours   (7.495E+006 days)
    Half-Life from Model Lake : 1.962E+009  hours   (8.177E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       6.97e-005       18.5         1000       
   Water     1.87            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 5.61e+003 hr

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