ChemSpider 2D Image | 5-Bromo-N-decyl-N-methylpentanamide | C16H32BrNO

5-Bromo-N-decyl-N-methylpentanamide

  • Molecular FormulaC16H32BrNO
  • Average mass334.335 Da
  • Monoisotopic mass333.166718 Da
  • ChemSpider ID464311

More details:

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

5-Brom-N-decyl-N-methylpentanamid [German] [ACD/IUPAC Name]
5-Bromo-N-decyl-N-methylpentanamide [ACD/IUPAC Name]
5-Bromo-N-décyl-N-méthylpentanamide [French] [ACD/IUPAC Name]
Pentanamide, 5-bromo-N-decyl-N-methyl- [ACD/Index Name]
Pentanamide, N-decyl-N-methyl-5-bromo-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 402.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.1±24.0 °C
Index of Refraction: 1.477
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 19903.16
ACD/KOC (pH 5.5): 41567.59
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19903.18
ACD/KOC (pH 7.4): 41567.64
Polar Surface Area: 20 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 310.2±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-006  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  0.09424
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.850E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -5.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8608
   Biowin2 (Non-Linear Model)     :   0.1615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8752  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5841
   Biowin6 (MITI Non-Linear Model):   0.2361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4883
 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):  0.00313 Pa (2.35E-005 mm Hg)
  Log Koa (Koawin est  ): 10.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000957 
       Octanol/air (Koa) model:  0.0182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0334 
       Mackay model           :  0.0711 
       Octanol/air (Koa) model:  0.592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6673 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.921E+004
      Log Koc:  4.466 

 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 = 2.729 (BCF = 535.6)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5758  hours   (239.9 days)
    Half-Life from Model Lake : 6.296E+004  hours   (2623 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.115           6.82         1000       
   Water     5.25            900          1000       
   Soil      42              1.8e+003     1000       
   Sediment  52.6            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

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