ChemSpider 2D Image | 2-Bromo-N-sec-butylbenzamide | C11H14BrNO

2-Bromo-N-sec-butylbenzamide

  • Molecular FormulaC11H14BrNO
  • Average mass256.139 Da
  • Monoisotopic mass255.025864 Da
  • ChemSpider ID4324190

More details:

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

2-Brom-N-sec-butylbenzamid [German] [ACD/IUPAC Name]
2-Bromo-N-sec-butylbenzamide [ACD/IUPAC Name]
2-Bromo-N-sec-butylbenzamide [French] [ACD/IUPAC Name]
349092-72-4 [RN]
Benzamide, 2-bromo-N-(1-methylpropyl)- [ACD/Index Name]
n-sec-butyl 2-bromobenzamide
(2-bromophenyl)-N-(methylpropyl)carboxamide
[349092-72-4] [RN]
2-bromo-N-(butan-2-yl)benzamide
2-bromo-N-(sec-butyl)benzamide
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 348.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.8±23.2 °C
    Index of Refraction: 1.540
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.58
    ACD/KOC (pH 5.5): 656.79
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.58
    ACD/KOC (pH 7.4): 656.79
    Polar Surface Area: 29 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 195.9±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-006  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  22.7
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.08 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]:  7.156E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -6.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7254
   Biowin2 (Non-Linear Model)     :   0.5950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2760
   Biowin6 (MITI Non-Linear Model):   0.1636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4125
 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):  0.00797 Pa (5.98E-005 mm Hg)
  Log Koa (Koawin est  ): 10.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.00409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8857 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  681.8
      Log Koc:  2.834 

 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 = 1.990 (BCF = 97.77)
       log Kow used: 3.49 (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:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0318          14.4         1000       
   Water     12              900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.849           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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