ChemSpider 2D Image | 4-tert-butylbenzamide | C11H15NO

4-tert-butylbenzamide

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID83079

More details:

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

p-tert-Butylbenzamide
4-(2-Methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
4-tert-butylbenzamide
56108-12-4 [RN]
Benzamide, 4-(1,1-dimethylethyl)- [ACD/Index Name]
p-(tert-butyl)benzamide
[56108-12-4] [RN]
¡¡4-tert-Butylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5E7907Z6BM [DBID]
CCRIS 4693 [DBID]
UNII:5E7907Z6BM [DBID]
ZINC00030108 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 293.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 131.1±21.5 °C
Index of Refraction: 1.525
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.36
ACD/KOC (pH 5.5): 583.57
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.36
ACD/KOC (pH 7.4): 583.57
Polar Surface Area: 43 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 174.8±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) =  2.65
    Log Kow (Exper. database match) =  2.51
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000347 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):  408
       log Kow used: 2.51 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  506.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (exp database)
  Log Kaw used:  -6.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.8115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4132
   Biowin6 (MITI Non-Linear Model):   0.3170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6865
 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):  0.0463 Pa (0.000347 mm Hg)
  Log Koa (Koawin est  ): 9.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-005 
       Octanol/air (Koa) model:  0.00034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00234 
       Mackay model           :  0.00516 
       Octanol/air (Koa) model:  0.0265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4178 E-12 cm3/molecule-sec
      Half-Life =     1.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.9
      Log Koc:  2.566 

 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 = 1.233 (BCF = 17.09)
       log Kow used: 2.51 (expkow database)

 Volatilization from Water:
    Henry LC:  5.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+005  hours   (5678 days)
    Half-Life from Model Lake : 1.487E+006  hours   (6.195E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.0455          40           1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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