ChemSpider 2D Image | 3-Bromofuran | C4H3BrO

3-Bromofuran

  • Molecular FormulaC4H3BrO
  • Average mass146.970 Da
  • Monoisotopic mass145.936722 Da
  • ChemSpider ID80460

More details:






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

22037-28-1 [RN]
244-744-6 [EINECS]
3-Bromfuran [German] [ACD/IUPAC Name]
3-Bromofuran [ACD/IUPAC Name]
3-Bromofurane [French] [ACD/IUPAC Name]
Furan, 3-bromo- [ACD/Index Name]
MFCD00005347 [MDL number]
'22037-28-1
3-bromo furan
3-BROMOFURAN|3-BROMOFURAN
More...

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

176524_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
OT-0730 [DBID]
ZINC02141003 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 103.0±0.0 °C at 760 mmHg
Vapour Pressure: 38.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 3.3±0.0 °C
Index of Refraction: 1.505
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.75
ACD/KOC (pH 5.5): 294.48
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.75
ACD/KOC (pH 7.4): 294.48
Polar Surface Area: 13 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 88.4±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) =  2.25
    Log Kow (Exper. database match) =  2.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  32.9  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  103 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1075
       log Kow used: 2.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4672.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.918E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (exp database)
  Log Kaw used:  -1.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5672
   Biowin2 (Non-Linear Model)     :   0.3195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4663
   Biowin6 (MITI Non-Linear Model):   0.5363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  4.16E+003 Pa (31.2 mm Hg)
  Log Koa (Koawin est  ): 3.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-010 
       Octanol/air (Koa) model:  4.25E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-008 
       Mackay model           :  5.77E-008 
       Octanol/air (Koa) model:  3.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4950 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.19E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 0.979 (BCF = 9.519)
       log Kow used: 2.18 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00214 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.569  hours
    Half-Life from Model Lake :      118.8  hours   (4.949 days)

 Removal In Wastewater Treatment:
    Total removal:              47.29  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.54  percent
    Total to Air:               45.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.62            10.1         1000       
   Water     53.9            900          1000       
   Soil      39.2            1.8e+003     1000       
   Sediment  0.263           8.1e+003     0          
     Persistence Time: 158 hr




                    

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