ChemSpider 2D Image | AD9650000 | C9H10BrNO

AD9650000

  • Molecular FormulaC9H10BrNO
  • Average mass228.086 Da
  • Monoisotopic mass226.994568 Da
  • ChemSpider ID31744

More details:

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

29182-97-6 [RN]
2-Brom-N-methyl-N-phenylacetamid [German] [ACD/IUPAC Name]
2-Bromo-N-methyl-N-phenylacetamide [ACD/IUPAC Name]
2-Bromo-N-méthyl-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-bromo-N-methyl-N-phenyl- [ACD/Index Name]
Acetanilide, 2-bromo-N-methyl-
AD9650000
[29182-97-6] [RN]
2-Bromo-N-methyl-N-phenyl-acetamide
3-12-00-00466 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01671340 [DBID]
BRN 2091429 [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: 277.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 121.5±22.6 °C
    Index of Refraction: 1.603
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.67
    ACD/KOC (pH 5.5): 189.52
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.67
    ACD/KOC (pH 7.4): 189.52
    Polar Surface Area: 20 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 154.2±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000281  (Modified Grain method)
    Subcooled liquid VP: 0.00106 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):  1350
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4793.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.247E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -6.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9310
   Biowin2 (Non-Linear Model)     :   0.4544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7644  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3479
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3147
 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):  0.141 Pa (0.00106 mm Hg)
  Log Koa (Koawin est  ): 7.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  1.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.00131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1703 E-12 cm3/molecule-sec
      Half-Life =     0.812 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.37
      Log Koc:  1.970 

 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 = 0.529 (BCF = 3.383)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.057E+004  hours   (2524 days)
    Half-Life from Model Lake : 6.608E+005  hours   (2.754E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.143           19.5         1000       
   Water     32              900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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