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Search term: YVPVTOUAZXIEGU (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-(2-Methyl-1,3-benzothiazol-6-yl)-3,5-bis(2-methyl-2-propanyl)benzamide | C23H28N2OS

N-(2-Methyl-1,3-benzothiazol-6-yl)-3,5-bis(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC23H28N2OS
  • Average mass380.546 Da
  • Monoisotopic mass380.192230 Da
  • ChemSpider ID1311244

More details:






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

Benzamide, 3,5-bis(1,1-dimethylethyl)-N-(2-methyl-6-benzothiazolyl)- [ACD/Index Name]
N-(2-Methyl-1,3-benzothiazol-6-yl)-3,5-bis(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(2-Methyl-1,3-benzothiazol-6-yl)-3,5-bis(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(2-Méthyl-1,3-benzothiazol-6-yl)-3,5-bis(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[3,5-bis(tert-butyl)phenyl]-N-(2-methylbenzothiazol-6-yl)carboxamide
3,5-ditert-butyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
3,5-di-tert-butyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
3,5-Di-tert-butyl-N-(2-methyl-benzothiazol-6-yl)-benzamide
303791-02-8 [RN]
AC1LUVGW
More...

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

AE-848/31998035 [DBID]
BAS 00565300 [DBID]
ZINC01908425 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.8±27.3 °C
Index of Refraction: 1.614
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 28938.81
ACD/KOC (pH 5.5): 54335.73
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28944.97
ACD/KOC (pH 7.4): 54347.30
Polar Surface Area: 70 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 334.8±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.37E-009 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):  0.002637
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.658E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -10.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4633
   Biowin2 (Non-Linear Model)     :   0.0709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8049  (months      )
   Biowin4 (Primary Survey Model) :   3.1287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0649
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8220
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 17.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  1.67E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9842 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+006
      Log Koc:  6.033 

 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 = 4.478 (BCF = 3.007e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.83E+009  hours   (7.626E+007 days)
    Half-Life from Model Lake : 1.997E+010  hours   (8.32E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.000784        9.17         1000       
   Water     1.24            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 6.15e+003 hr




                    

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