ChemSpider 2D Image | 5-Bromo-1,3-difluoro-2-methoxybenzene | C7H5BrF2O

5-Bromo-1,3-difluoro-2-methoxybenzene

  • Molecular FormulaC7H5BrF2O
  • Average mass223.015 Da
  • Monoisotopic mass221.949173 Da
  • ChemSpider ID2053708

More details:

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

104197-14-0 [RN]
4-Bromo-2,6-difluorophenyl methyl ether
5-Brom-1,3-difluor-2-methoxybenzol [German] [ACD/IUPAC Name]
5-Bromo-1,3-difluoro-2-methoxybenzene [ACD/IUPAC Name]
5-Bromo-1,3-difluoro-2-méthoxybenzène [French] [ACD/IUPAC Name]
Benzene, 5-bromo-1,3-difluoro-2-methoxy- [ACD/Index Name]
98%
Akebia saponin D
PS-10172

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

CCRIS 4693 [DBID]
MFCD01631351 [DBID]
ZINC02574964 [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: 214.2±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: 98.5±10.2 °C
Index of Refraction: 1.500
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.55
ACD/KOC (pH 5.5): 1289.91
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.55
ACD/KOC (pH 7.4): 1289.91
Polar Surface Area: 9 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 138.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.456  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  44.39
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-004  atm-m3/mole
   Group Method:   1.44E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.014E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -2.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9570
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4623
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7437
 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):  55.5 Pa (0.416 mm Hg)
  Log Koa (Koawin est  ): 5.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-008 
       Octanol/air (Koa) model:  7.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.95E-006 
       Mackay model           :  4.33E-006 
       Octanol/air (Koa) model:  6.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4955 E-12 cm3/molecule-sec
      Half-Life =     4.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.14E-006 (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 = 1.891 (BCF = 77.77)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.0144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.585  hours
    Half-Life from Model Lake :      142.5  hours   (5.938 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     5.97  percent
    Total to Air:               79.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.9            103          1000       
   Water     33.3            4.32e+003    1000       
   Soil      45.3            8.64e+003    1000       
   Sediment  2.45            3.89e+004    0          
     Persistence Time: 278 hr

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