ChemSpider 2D Image | 3-Bromooxolan-2-One | C4H5BrO2

3-Bromooxolan-2-One

  • Molecular FormulaC4H5BrO2
  • Average mass164.985 Da
  • Monoisotopic mass163.947281 Da
  • ChemSpider ID86158

More details:

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

2(3H)-Furanone, 3-bromodihydro- [ACD/Index Name]
225-764-4 [EINECS]
2-Bromo-4-butyrolactone
2-Bromo-4-hydroxybutyric acid γ-lactone
3-Bromdihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3-Bromdihydrofuran-2(3H)-on
3-Bromodihydro-2(3H)-furanone [ACD/IUPAC Name]
3-Bromodihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
3-bromodihydrofuran-2(3H)-one
3-Bromooxolan-2-One
More...

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

MFCD00005387 [DBID]
16560_FLUKA [DBID]
B59608_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 11726 [DBID]
NSC 56959 [DBID]
NSC11726 [DBID]
NSC56959 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 287.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 111.5±25.4 °C
Index of Refraction: 1.529
Molar Refractivity: 28.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.25
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.25
Polar Surface Area: 26 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 90.6±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0609  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.966e+004
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -3.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7970
   Biowin2 (Non-Linear Model)     :   0.5750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0037  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8740  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7137
   Biowin6 (MITI Non-Linear Model):   0.4991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1664
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.72 Pa (0.0579 mm Hg)
  Log Koa (Koawin est  ): 3.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-007 
       Octanol/air (Koa) model:  4.65E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-005 
       Mackay model           :  3.11E-005 
       Octanol/air (Koa) model:  3.72E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2060 E-12 cm3/molecule-sec
      Half-Life =     8.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.8
      Log Koc:  1.072 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      65.04  hours   (2.71 days)
    Half-Life from Model Lake :      817.3  hours   (34.05 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.25            213          1000       
   Water     45.1            360          1000       
   Soil      46.6            720          1000       
   Sediment  0.0832          3.24e+003    0          
     Persistence Time: 350 hr

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