ChemSpider 2D Image | 2-Bromo-2-ethyl-4-hydroxybutanamide | C6H12BrNO2

2-Bromo-2-ethyl-4-hydroxybutanamide

  • Molecular FormulaC6H12BrNO2
  • Average mass210.069 Da
  • Monoisotopic mass209.005127 Da
  • ChemSpider ID166612

More details:

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

2-Brom-2-ethyl-4-hydroxybutanamid [German] [ACD/IUPAC Name]
2-Bromo-2-ethyl-4-hydroxybutanamide [ACD/IUPAC Name]
2-Bromo-2-éthyl-4-hydroxybutanamide [French] [ACD/IUPAC Name]
Butanamide, 2-bromo-2-ethyl-4-hydroxy- [ACD/Index Name]
1-[5-METHYL-7-(PROPAN-2-YL)BICYCLO[2.2.2]OCT-4-EN-2-YL]ETHANONE
2-bromo-2-ethyl-4-hydroxybutyramide
69352-62-1 [RN]
80967-50-6 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 343.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.1±6.0 kJ/mol
Flash Point: 161.7±26.5 °C
Index of Refraction: 1.525
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 36.23
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 36.23
Polar Surface Area: 63 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 139.1±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-007  (Modified Grain method)
    Subcooled liquid VP: 9.32E-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):  4.761e+004
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1009e+005 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-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.486E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.0885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7615  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6880
   Biowin6 (MITI Non-Linear Model):   0.3780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4242
 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):  0.00124 Pa (9.32E-006 mm Hg)
  Log Koa (Koawin est  ): 11.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  0.0327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0802 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.723 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8900 E-12 cm3/molecule-sec
      Half-Life =     1.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.812E+009  hours   (2.422E+008 days)
    Half-Life from Model Lake : 6.341E+010  hours   (2.642E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.23e-006       28.9         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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