ChemSpider 2D Image | EL7005000 | C4H7BrO

EL7005000

  • Molecular FormulaC4H7BrO
  • Average mass151.002 Da
  • Monoisotopic mass149.968018 Da
  • ChemSpider ID12590

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

212-404-6 [EINECS]
2-Butanone, 3-bromo- [ACD/Index Name]
3-Brom-2-butanon [German] [ACD/IUPAC Name]
3-Bromo-2-butanone [ACD/IUPAC Name]
3-Bromo-2-butanone [French] [ACD/IUPAC Name]
3-bromobutan-2-one
814-75-5 [RN]
EL7005000
MFCD00013538 [MDL number]
(3S)-3-Bromo-2-butanone [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

662747_ALDRICH [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 141.5±13.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 62.4±7.2 °C
Index of Refraction: 1.450
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 62.84
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 62.84
Polar Surface Area: 17 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 105.2±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.669e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.891E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -3.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6363
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8719  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4275
   Biowin6 (MITI Non-Linear Model):   0.1656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4783
 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):  1.31E+003 Pa (9.79 mm Hg)
  Log Koa (Koawin est  ): 4.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-009 
       Octanol/air (Koa) model:  2.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.3E-008 
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  2.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9310 E-12 cm3/molecule-sec
      Half-Life =    11.489 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.04
      Log Koc:  0.781 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      96.17  hours   (4.007 days)
    Half-Life from Model Lake :       1152  hours   (48.01 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.95            276          1000       
   Water     43.8            360          1000       
   Soil      48.1            720          1000       
   Sediment  0.0828          3.24e+003    0          
     Persistence Time: 365 hr




                    

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