ChemSpider 2D Image | 1,1,3-Tribromo-3-methyl-2-butanone | C5H7Br3O

1,1,3-Tribromo-3-methyl-2-butanone

  • Molecular FormulaC5H7Br3O
  • Average mass322.820 Da
  • Monoisotopic mass319.804688 Da
  • ChemSpider ID190345

More details:

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

1,1,3-Tribrom-3-methyl-2-butanon [German] [ACD/IUPAC Name]
1,1,3-Tribromo-3-methyl-2-butanone [ACD/IUPAC Name]
1,1,3-Tribromo-3-méthyl-2-butanone [French] [ACD/IUPAC Name]
2-Butanone, 1,1,3-tribromo-3-methyl- [ACD/Index Name]
1578-05-8 [RN]
1948-22-7 [RN]
2-Butanone, 1,1, 3-tribromo-3-methyl-

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

AIDS123911 [DBID]
AIDS-123911 [DBID]
NCI60_000073 [DBID]
NCIMech_000680 [DBID]
NSC 1027 [DBID]
NSC1027 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 278.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 96.3±9.7 °C
Index of Refraction: 1.566
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 158.52
ACD/KOC (pH 5.5): 1307.47
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.52
ACD/KOC (pH 7.4): 1307.47
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 148.2±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0124  (Modified Grain method)
    Subcooled liquid VP: 0.0241 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):  392.9
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2290.6 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-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -5.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2782
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1775
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8622
 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):  3.21 Pa (0.0241 mm Hg)
  Log Koa (Koawin est  ): 6.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-007 
       Octanol/air (Koa) model:  1.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.37E-005 
       Mackay model           :  7.47E-005 
       Octanol/air (Koa) model:  0.000139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4486 E-12 cm3/molecule-sec
      Half-Life =    23.841 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.61
      Log Koc:  1.425 

 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 = 0.527 (BCF = 3.363)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7852  hours   (327.2 days)
    Half-Life from Model Lake : 8.581E+004  hours   (3575 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            572          1000       
   Water     33.3            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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