Found 1 result

Search term: KHRHCBZTZQFNDK (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-Bromo-2-chloro-4-fluoroanisole | C7H5BrClFO

5-Bromo-2-chloro-4-fluoroanisole

  • Molecular FormulaC7H5BrClFO
  • Average mass239.469 Da
  • Monoisotopic mass237.919632 Da
  • ChemSpider ID8395870

More details:

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

146447-18-9 [RN]
1-Brom-4-chlor-2-fluor-5-methoxybenzol [German] [ACD/IUPAC Name]
1-Bromo-4-chloro-2-fluoro-5-methoxybenzene [ACD/IUPAC Name]
1-Bromo-4-chloro-2-fluoro-5-méthoxybenzène [French] [ACD/IUPAC Name]
5-Bromo-2-chloro-4-fluoroanisole
5-Bromo-2-chloro-4-fluorophenyl methyl ether
Benzene, 1-bromo-4-chloro-2-fluoro-5-methoxy- [ACD/Index Name]
[146447-18-9] [RN]
1-Bromo-4-chloro-2-fluoro-5-methoxy-benzene
1-Bromo-4-chloro-2-fluoro-5-methoxybenzene, 5-Bromo-2-chloro-4-fluorophenyl methyl ether
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 237.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 45.5±3.0 kJ/mol
    Flash Point: 97.5±25.9 °C
    Index of Refraction: 1.537
    Molar Refractivity: 45.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 334.79
    ACD/KOC (pH 5.5): 2232.75
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 334.79
    ACD/KOC (pH 7.4): 2232.75
    Polar Surface Area: 9 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 145.8±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0539  (Modified Grain method)
    Subcooled liquid VP: 0.0708 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):  15.11
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-004  atm-m3/mole
   Group Method:   4.35E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -2.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3373
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8623  (months      )
   Biowin4 (Primary Survey Model) :   3.2740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4021
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3414
 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):  9.44 Pa (0.0708 mm Hg)
  Log Koa (Koawin est  ): 6.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-007 
       Octanol/air (Koa) model:  3.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-005 
       Mackay model           :  2.54E-005 
       Octanol/air (Koa) model:  2.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1637 E-12 cm3/molecule-sec
      Half-Life =     4.943 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.4
      Log Koc:  2.717 

 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 = 2.233 (BCF = 170.9)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.00435 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.787  hours
    Half-Life from Model Lake :      149.3  hours   (6.219 days)

 Removal In Wastewater Treatment:
    Total removal:              68.60  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    16.19  percent
    Total to Air:               52.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.73            119          1000       
   Water     11.1            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  2.08            1.3e+004     0          
     Persistence Time: 788 hr

    Click to predict properties on the Chemicalize site


    Advertisement