ChemSpider 2D Image | 2-Bromo-N-o-tolyl-acetamide | C9H10BrNO

2-Bromo-N-o-tolyl-acetamide

  • Molecular FormulaC9H10BrNO
  • Average mass228.086 Da
  • Monoisotopic mass226.994568 Da
  • ChemSpider ID190149

More details:

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

2-Brom-N-(2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-Bromo-N-(2-methylphenyl)acetamide [ACD/IUPAC Name]
2-Bromo-N-(2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-Bromo-N-o-tolyl-acetamide
Acetamide, 2-bromo-N-(2-methylphenyl)- [ACD/Index Name]
[5332-69-4] [RN]
2-bromo-N-(2-methylphenyl)acetamide|acetamide, 2-bromo-N-(2-methylphenyl)-
2-Bromo-N-(o-tolyl)acetamide
2-Bromo-N-o-tolylacetamide
2-BROMO-O-ACETOTOLUIDIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC547 [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: 339.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 159.0±23.2 °C
    Index of Refraction: 1.616
    Molar Refractivity: 53.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.63
    ACD/KOC (pH 5.5): 293.11
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.63
    ACD/KOC (pH 7.4): 293.12
    Polar Surface Area: 29 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 152.0±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-006  (Modified Grain method)
    Subcooled liquid VP: 9.96E-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):  991.3
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.825E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -7.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8576
   Biowin2 (Non-Linear Model)     :   0.1970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3807
   Biowin6 (MITI Non-Linear Model):   0.0750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1002
 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):  0.0133 Pa (9.96E-005 mm Hg)
  Log Koa (Koawin est  ): 9.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.000431 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00809 
       Mackay model           :  0.0178 
       Octanol/air (Koa) model:  0.0333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5530 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.7
      Log Koc:  2.085 

 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 = 0.650 (BCF = 4.468)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+006  hours   (4.693E+004 days)
    Half-Life from Model Lake : 1.229E+007  hours   (5.12E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00826         16.5         1000       
   Water     28              900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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