ChemSpider 2D Image | 2-(3-Bromophenyl)acetamide | C8H8BrNO

2-(3-Bromophenyl)acetamide

  • Molecular FormulaC8H8BrNO
  • Average mass214.059 Da
  • Monoisotopic mass212.978912 Da
  • ChemSpider ID9910734

More details:






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

2-(3-Bromophenyl)acetamide [ACD/IUPAC Name]
2-(3-Bromophényl)acétamide [French] [ACD/IUPAC Name]
2-(3-Bromphenyl)acetamid [German] [ACD/IUPAC Name]
60312-83-6 [RN]
Benzeneacetamide, 3-bromo- [ACD/Index Name]
MFCD07781225 [MDL number]
[60312-83-6] [RN]
2-(1-Naphthalenyloxy)propanoic acid
2-(1-Naphthyloxy)propanoic acid [ACD/IUPAC Name]
2-(3-Bromo-phenyl)-acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 376.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 181.8±23.2 °C
    Index of Refraction: 1.591
    Molar Refractivity: 47.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.31
    ACD/KOC (pH 5.5): 114.97
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.31
    ACD/KOC (pH 7.4): 114.97
    Polar Surface Area: 43 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 139.2±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) =  1.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  340.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  123.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.35E-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):  2198
           log Kow used: 1.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5973.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.60E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.011E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.44  (KowWin est)
      Log Kaw used:  -7.832  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.272
          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)    :   0.3459
       Biowin6 (MITI Non-Linear Model):   0.2870
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2353
     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  ): 9.272
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.96E-005 
           Octanol/air (Koa) model:  0.000459 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00358 
           Mackay model           :  0.0079 
           Octanol/air (Koa) model:  0.0354 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   5.7505 E-12 cm3/molecule-sec
          Half-Life =     1.860 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.320 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    :  369.3
          Log Koc:  2.567 
    
     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 = 0.405 (BCF = 2.544)
           log Kow used: 1.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.379E+006  hours   (9.914E+004 days)
        Half-Life from Model Lake : 2.596E+007  hours   (1.082E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.86  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       0.00422         44.6         1000       
       Water     34              900          1000       
       Soil      65.9            1.8e+003     1000       
       Sediment  0.0834          8.1e+003     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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