ChemSpider 2D Image | 3-Bromo-N-isobutylbenzamide | C11H14BrNO

3-Bromo-N-isobutylbenzamide

  • Molecular FormulaC11H14BrNO
  • Average mass256.139 Da
  • Monoisotopic mass255.025864 Da
  • ChemSpider ID690048

More details:






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

333345-92-9 [RN]
3-Brom-N-isobutylbenzamid [German] [ACD/IUPAC Name]
3-Bromo-N-isobutylbenzamide [ACD/IUPAC Name]
3-Bromo-N-isobutylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-N-(2-methylpropyl)- [ACD/Index Name]
(3-bromophenyl)-N-(2-methylpropyl)carboxamide
[333345-92-9] [RN]
3-(4-acetoxyphenyl)prop-2-enoate;4-Acetoxycinnamic acid, predominantly trans
3-(4-acetyloxyphenyl)-2-propenoate
3-BROMO-N-(2-METHYLPROPYL)BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00783025 [DBID]
ZINC00288627 [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: 348.4±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: 164.5±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: 3.29
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.77
    ACD/KOC (pH 5.5): 792.54
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.77
    ACD/KOC (pH 7.4): 792.54
    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 =  13.4483 E-12 cm3/molecule-sec
          Half-Life =     0.795 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     9.544 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    :  637.5
          Log Koc:  2.804 
    
     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       0.0322          19.1         1000       
       Water     11.9            900          1000       
       Soil      87.2            1.8e+003     1000       
       Sediment  0.844           8.1e+003     0          
         Persistence Time: 1.78e+003 hr
    
    
    
    
                        

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