ChemSpider 2D Image | N-Acetyl-5-bromopentanamide | C7H12BrNO2

N-Acetyl-5-bromopentanamide

  • Molecular FormulaC7H12BrNO2
  • Average mass222.080 Da
  • Monoisotopic mass221.005127 Da
  • ChemSpider ID4955085

More details:






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

N-Acetyl-5-bromopentanamide [ACD/IUPAC Name]
N-Acétyl-5-bromopentanamide [French] [ACD/IUPAC Name]
N-Acetyl-5-brompentanamid [German] [ACD/IUPAC Name]
Pentanamide, N-acetyl-5-bromo- [ACD/Index Name]
2-bromo-n-valeramide
52533-39-8 [RN]
MFCD25964181

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

Density: 1.4±0.1 g/cm3
Boiling Point: 325.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 150.6±23.2 °C
Index of Refraction: 1.484
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.78
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.77
Polar Surface Area: 46 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 160.3±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 3.86E-006 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):  1.037e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.269E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -6.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5956
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3463
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2196
 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):  0.000515 Pa (3.86E-006 mm Hg)
  Log Koa (Koawin est  ): 6.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00583 
       Octanol/air (Koa) model:  1.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.318 
       Octanol/air (Koa) model:  0.000123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7941 E-12 cm3/molecule-sec
      Half-Life =     0.907 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.83
      Log Koc:  1.747 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.629E+004  hours   (2346 days)
    Half-Life from Model Lake : 6.142E+005  hours   (2.559E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.22            21.8         1000       
   Water     45.1            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 908 hr




                    

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