ChemSpider 2D Image | PFB-Br | C7H2BrF5

PFB-Br

  • Molecular FormulaC7H2BrF5
  • Average mass260.987 Da
  • Monoisotopic mass259.925995 Da
  • ChemSpider ID67069

More details:






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

(Bromomethyl)pentafluorobenzene
1-(Brommethyl)-2,3,4,5,6-pentafluorbenzol [German] [ACD/IUPAC Name]
1-(Bromomethyl)-2,3,4,5,6-pentafluorobenzene [ACD/IUPAC Name]
1-(Bromométhyl)-2,3,4,5,6-pentafluorobenzène [French] [ACD/IUPAC Name]
1765-40-8 [RN]
1-bromomethylpentafluorobenzene
2,3,4,5,6-Pentafluorobenzyl bromide
217-182-4 [EINECS]
BENZENE, (BROMOMETHYL)PENTAFLUORO-
Benzene, 1-(bromomethyl)-2,3,4,5,6-pentafluoro- [ACD/Index Name]
More...

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

MFCD00000299 [DBID]
101052_ALDRICH [DBID]
33001_SUPELCO [DBID]
NSC 96888 [DBID]
NSC96888 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 173.2±35.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 82.8±0.0 °C
Index of Refraction: 1.467
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.32
ACD/KOC (pH 5.5): 1264.65
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.32
ACD/KOC (pH 7.4): 1264.65
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 140.0±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  174.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.866
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.386E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -1.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.4728
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6167  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0636
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1878
 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):  152 Pa (1.14 mm Hg)
  Log Koa (Koawin est  ): 5.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-008 
       Octanol/air (Koa) model:  3.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-007 
       Mackay model           :  1.58E-006 
       Octanol/air (Koa) model:  2.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5450 E-12 cm3/molecule-sec
      Half-Life =    19.626 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6530
      Log Koc:  3.815 

 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 = 2.292 (BCF = 195.9)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.00148 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.288  hours
    Half-Life from Model Lake :      160.4  hours   (6.684 days)

 Removal In Wastewater Treatment:
    Total removal:              50.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    21.30  percent
    Total to Air:               29.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.76            471          1000       
   Water     4.62            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  1.48            3.89e+004    0          
     Persistence Time: 2.25e+003 hr




                    

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