ChemSpider 2D Image | 2-Bromo-N-(2-methyl-2-propanyl)benzamide | C11H14BrNO

2-Bromo-N-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC11H14BrNO
  • Average mass256.139 Da
  • Monoisotopic mass255.025864 Da
  • ChemSpider ID630140

More details:

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

2-Brom-N-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
2-Bromo-N-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
2-Bromo-N-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-N-(1,1-dimethylethyl)- [ACD/Index Name]
[168265-57-4] [RN]
168265-57-4 [RN]
2-bromo-N-(tert-butyl)benzamide
2-bromo-N-tert-butylbenzamide
2-Bromo-N-tert-butyl-benzamide
2-Piperidinone,3-methyl-
More...

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

ZINC00125115 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 342.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.8±23.2 °C
    Index of Refraction: 1.541
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.22
    ACD/KOC (pH 5.5): 729.97
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.22
    ACD/KOC (pH 7.4): 729.97
    Polar Surface Area: 29 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 195.5±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-006  (Modified Grain method)
    Subcooled liquid VP: 7.69E-005 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):  24.44
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.860E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -6.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5415
   Biowin2 (Non-Linear Model)     :   0.2078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2308  (months      )
   Biowin4 (Primary Survey Model) :   3.3767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3452
   Biowin6 (MITI Non-Linear Model):   0.1761
 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):  0.0103 Pa (7.69E-005 mm Hg)
  Log Koa (Koawin est  ): 10.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000293 
       Octanol/air (Koa) model:  0.00382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.0229 
       Octanol/air (Koa) model:  0.234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1208 E-12 cm3/molecule-sec
      Half-Life =     1.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  503.6
      Log Koc:  2.702 

 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 = 1.961 (BCF = 91.47)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.069E+005  hours   (8619 days)
    Half-Life from Model Lake : 2.257E+006  hours   (9.403E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0213          36           1000       
   Water     9.43            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.734           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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