ChemSpider 2D Image | 3-Bromo-4-methylbenzamide | C8H8BrNO

3-Bromo-4-methylbenzamide

  • Molecular FormulaC8H8BrNO
  • Average mass214.059 Da
  • Monoisotopic mass212.978912 Da
  • ChemSpider ID593264

More details:






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

183723-09-3 [RN]
3-Brom-4-methylbenzamid [German] [ACD/IUPAC Name]
3-Bromo-4-methylbenzamide [ACD/IUPAC Name]
3-Bromo-4-méthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-4-methyl- [ACD/Index Name]
MFCD03306087 [MDL number]
[183723-09-3] [RN]
3-Bromo-4-methyl-benzamide
3-bromo-4-methylbenzamide(ws203229)
3-bromo-4-methylbenzamide???ws203229???
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 24859066 [DBID]
ZINC00045937 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 284.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 126.1±25.4 °C
    Index of Refraction: 1.594
    Molar Refractivity: 47.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 10.05
    ACD/KOC (pH 5.5): 181.52
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 10.05
    ACD/KOC (pH 7.4): 181.52
    Polar Surface Area: 43 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 140.6±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) =  2.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  340.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  118.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.68E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000226 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):  513.3
           log Kow used: 2.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1721.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.74E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.471E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.18  (KowWin est)
      Log Kaw used:  -7.400  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.580
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8001
       Biowin2 (Non-Linear Model)     :   0.8263
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4611  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5223  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4348
       Biowin6 (MITI Non-Linear Model):   0.3547
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3899
     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):  0.0301 Pa (0.000226 mm Hg)
      Log Koa (Koawin est  ): 9.580
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.96E-005 
           Octanol/air (Koa) model:  0.000933 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00358 
           Mackay model           :  0.0079 
           Octanol/air (Koa) model:  0.0695 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   3.4660 E-12 cm3/molecule-sec
          Half-Life =     3.086 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    37.032 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  138.1
          Log Koc:  2.140 
    
     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 = 0.975 (BCF = 9.442)
           log Kow used: 2.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.795E+005  hours   (3.664E+004 days)
        Half-Life from Model Lake : 9.594E+006  hours   (3.998E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.45  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.35  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       0.00879         74.1         1000       
       Water     20.1            900          1000       
       Soil      79.8            1.8e+003     1000       
       Sediment  0.0977          8.1e+003     0          
         Persistence Time: 1.51e+003 hr
    
    
    
    
                        

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