ChemSpider 2D Image | 2-Bromo-N,N-dibutylacetamide | C10H20BrNO

2-Bromo-N,N-dibutylacetamide

  • Molecular FormulaC10H20BrNO
  • Average mass250.176 Da
  • Monoisotopic mass249.072815 Da
  • ChemSpider ID2284158

More details:

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

254-797-7 [EINECS]
2-Brom-N,N-dibutylacetamid [German] [ACD/IUPAC Name]
2-Bromo-N,N-dibutylacetamide [ACD/IUPAC Name]
2-Bromo-N,N-dibutylacétamide [French] [ACD/IUPAC Name]
40124-27-4 [RN]
Acetamide, 2-bromo-N,N-dibutyl- [ACD/Index Name]
[40124-27-4] [RN]
2-bromine-n,n-dibutylethanamide
2-Bromo-N,N-dibutyl-acetamide
CS-14619
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 291.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 130.3±22.6 °C
    Index of Refraction: 1.479
    Molar Refractivity: 59.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.69
    ACD/KOC (pH 5.5): 1151.19
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.69
    ACD/KOC (pH 7.4): 1151.19
    Polar Surface Area: 20 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 211.2±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000341  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  49.97
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -5.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0093
   Biowin2 (Non-Linear Model)     :   0.8009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2177  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2657  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5380
   Biowin6 (MITI Non-Linear Model):   0.2105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0146
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 8.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  0.000238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.0187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0748 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  777.5
      Log Koc:  2.891 

 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 = 1.711 (BCF = 51.43)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.724E+004  hours   (1135 days)
    Half-Life from Model Lake : 2.973E+005  hours   (1.239E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.333           8.53         1000       
   Water     20.2            360          1000       
   Soil      79              720          1000       
   Sediment  0.432           3.24e+003    0          
     Persistence Time: 604 hr

    Click to predict properties on the Chemicalize site


    Advertisement