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Search term: MF = 'C_{8}H_{7}BrF_{2}O'
ChemSpider 2D Image | 5-Bromo-1-ethoxy-2,3-difluorobenzene | C8H7BrF2O

5-Bromo-1-ethoxy-2,3-difluorobenzene

  • Molecular FormulaC8H7BrF2O
  • Average mass237.041 Da
  • Monoisotopic mass235.964828 Da
  • ChemSpider ID13641572

More details:

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

204654-92-2 [RN]
5-Brom-1-ethoxy-2,3-difluorbenzol [German] [ACD/IUPAC Name]
5-Bromo-1-ethoxy-2,3-difluorobenzene [ACD/IUPAC Name]
5-Bromo-1-ethoxy-2,3-difluoro-benzene
5-Bromo-1-éthoxy-2,3-difluorobenzène [French] [ACD/IUPAC Name]
Benzene, 5-bromo-1-ethoxy-2,3-difluoro- [ACD/Index Name]
1-bromo-4,5-difluoro-3-ethoxybenzene
5-Bromo-2,3-difluorophenetole
MFCD11036051

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 213.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.2±3.0 kJ/mol
    Flash Point: 101.3±10.2 °C
    Index of Refraction: 1.497
    Molar Refractivity: 45.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 211.03
    ACD/KOC (pH 5.5): 1604.62
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 211.03
    ACD/KOC (pH 7.4): 1604.62
    Polar Surface Area: 9 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 154.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.154  (Modified Grain method)
    Subcooled liquid VP: 0.157 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):  14.2
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-004  atm-m3/mole
   Group Method:   1.94E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.383E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -2.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9637
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6673  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4700
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7697
 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):  20.9 Pa (0.157 mm Hg)
  Log Koa (Koawin est  ): 5.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-007 
       Octanol/air (Koa) model:  1.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-006 
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  1.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8969 E-12 cm3/molecule-sec
      Half-Life =     0.899 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  961.7
      Log Koc:  2.983 

 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 = 2.269 (BCF = 185.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.618  hours
    Half-Life from Model Lake :      146.7  hours   (6.114 days)

 Removal In Wastewater Treatment:
    Total removal:              89.69  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    14.91  percent
    Total to Air:               74.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.9             21.6         1000       
   Water     21.9            4.32e+003    1000       
   Soil      66.8            8.64e+003    1000       
   Sediment  6.45            3.89e+004    0          
     Persistence Time: 421 hr

    Click to predict properties on the Chemicalize site


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