ChemSpider 2D Image | MFCD02637614 | C10H12BrNO

MFCD02637614

  • Molecular FormulaC10H12BrNO
  • Average mass242.112 Da
  • Monoisotopic mass241.010223 Da
  • ChemSpider ID769108

More details:

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

119416-26-1 [RN]
4-Bromo-2,6-dimethyl-N-acetylaniline
Acetamide, N-(4-bromo-2,6-dimethylphenyl)- [ACD/Index Name]
MFCD02637614
N-(4-Brom-2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Bromo-2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
N-(4-Bromo-2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]

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

ZINC00451086 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 331.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 154.1±24.6 °C
    Index of Refraction: 1.591
    Molar Refractivity: 57.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.97
    ACD/KOC (pH 5.5): 547.43
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.98
    ACD/KOC (pH 7.4): 547.45
    Polar Surface Area: 29 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 171.3±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) =  1.96
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-006  (Modified Grain method)
    Subcooled liquid VP: 7.7E-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):  404.5
       log Kow used: 2.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.324E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (exp database)
  Log Kaw used:  -6.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8414
   Biowin2 (Non-Linear Model)     :   0.8505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3850
   Biowin6 (MITI Non-Linear Model):   0.2311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7458
 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):  0.0103 Pa (7.7E-005 mm Hg)
  Log Koa (Koawin est  ): 9.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000292 
       Octanol/air (Koa) model:  0.000265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.0207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7500 E-12 cm3/molecule-sec
      Half-Life =     2.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.7
      Log Koc:  2.227 

 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 = 0.932 (BCF = 8.559)
       log Kow used: 2.12 (expkow database)

 Volatilization from Water:
    Henry LC:  2.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.047E+005  hours   (1.27E+004 days)
    Half-Life from Model Lake : 3.324E+006  hours   (1.385E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.0274          54           1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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