ChemSpider 2D Image | 3,5-Bis(2-methyl-2-propanyl)-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide | C23H27N3OS

3,5-Bis(2-methyl-2-propanyl)-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide

  • Molecular FormulaC23H27N3OS
  • Average mass393.545 Da
  • Monoisotopic mass393.187469 Da
  • ChemSpider ID1311264

More details:

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

3,5-Bis(2-methyl-2-propanyl)-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamid [German] [ACD/IUPAC Name]
3,5-Bis(2-methyl-2-propanyl)-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)-N-(5-phényl-1,2,4-thiadiazol-3-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-bis(1,1-dimethylethyl)-N-(5-phenyl-1,2,4-thiadiazol-3-yl)- [ACD/Index Name]
[3,5-bis(tert-butyl)phenyl]-N-(5-phenyl(1,2,4-thiadiazol-3-yl))carboxamide
3,5-ditert-butyl-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide
3,5-di-tert-butyl-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide
303791-36-8 [RN]

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

ZINC01908467 [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: 1.597
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 48072.23
ACD/KOC (pH 5.5): 78141.52
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 48062.47
ACD/KOC (pH 7.4): 78125.65
Polar Surface Area: 83 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 342.9±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-012  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  0.0005219
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.996E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -10.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5306
   Biowin2 (Non-Linear Model)     :   0.1772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8730  (months      )
   Biowin4 (Primary Survey Model) :   3.1834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1286
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4229
 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):  9E-008 Pa (6.75E-010 mm Hg)
  Log Koa (Koawin est  ): 18.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.3 
       Octanol/air (Koa) model:  2.72E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0802 E-12 cm3/molecule-sec
      Half-Life =     1.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.105E+004
      Log Koc:  4.613 

 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 = 3.478 (BCF = 3006)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.638E+008  hours   (2.349E+007 days)
    Half-Life from Model Lake : 6.151E+009  hours   (2.563E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00872         28.3         1000       
   Water     1.17            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  57.2            1.3e+004     0          
     Persistence Time: 6.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement