ChemSpider 2D Image | Bromopinacolone | C6H11BrO

Bromopinacolone

  • Molecular FormulaC6H11BrO
  • Average mass179.055 Da
  • Monoisotopic mass177.999313 Da
  • ChemSpider ID20341

More details:

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

1-Brom-3,3-dimethyl-2-butanon [German] [ACD/IUPAC Name]
1-Brom-3,3-dimethylbutan-2-on
1-Bromo-3,3-dimethyl-2-butanone [ACD/IUPAC Name]
1-Bromo-3,3-diméthyl-2-butanone [French] [ACD/IUPAC Name]
1-Bromo-3,3-dimethylbutan-2-one
1-Bromopinacolone
226-794-0 [EINECS]
2-Butanone, 1-bromo-3,3-dimethyl- [ACD/Index Name]
5469-26-1 [RN]
Bromomethyl tert-butyl ketone
More...

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

EL7010000 [DBID]
MFCD00000206 [DBID]
[5469-26-1] [DBID] [RN]
18103_FLUKA [DBID]
245879_ALDRICH [DBID]
414131_ALDRICH [DBID]
BRN 0506485 [DBID]
NSC 25307 [DBID]
NSC25307 [DBID]
QA-4130 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 189.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 43.8±7.2 °C
Index of Refraction: 1.457
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.36
ACD/KOC (pH 5.5): 234.39
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.36
ACD/KOC (pH 7.4): 234.39
Polar Surface Area: 17 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 137.9±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3087
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8163.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.687E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4390
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5122
   Biowin6 (MITI Non-Linear Model):   0.1855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2563
 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):  269 Pa (2.02 mm Hg)
  Log Koa (Koawin est  ): 4.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-007 
       Mackay model           :  8.91E-007 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7873 E-12 cm3/molecule-sec
      Half-Life =     5.984 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.86
      Log Koc:  1.227 

 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 = 0.432 (BCF = 2.707)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.83  hours   (2.493 days)
    Half-Life from Model Lake :      764.9  hours   (31.87 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.36            144          1000       
   Water     41              900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 632 hr

Click to predict properties on the Chemicalize site


Advertisement