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Search term: 136434-77-0 (Found by approved synonym)
ChemSpider 2D Image | 4-Bromo-3-fluoroiodobenzene | C6H3BrFI

4-Bromo-3-fluoroiodobenzene

  • Molecular FormulaC6H3BrFI
  • Average mass300.895 Da
  • Monoisotopic mass299.844666 Da
  • ChemSpider ID2007118

More details:

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

136434-77-0 [RN]
1-Brom-2-fluor-4-iodbenzol [German] [ACD/IUPAC Name]
1-Bromo-2-fluoro-4-iodobenzene [ACD/IUPAC Name]
1-Bromo-2-fluoro-4-iodobenzène [French] [ACD/IUPAC Name]
4-Bromo-3-fluoroiodobenzene
Benzene, 1-bromo-2-fluoro-4-iodo- [ACD/Index Name]
IR CF DE [WLN]
[136434-77-0] [RN]
1,Bromo-2-fluoro-4-iodobenzene
105931-73-5 [RN]
More...

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

MFCD00042577 [DBID]
638404_ALDRICH [DBID]
MFCD00010608 [DBID] [MDL number]
MFCD00142868 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 238.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 98.0±21.8 °C
Index of Refraction: 1.629
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 577.74
ACD/KOC (pH 5.5): 3299.50
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 577.74
ACD/KOC (pH 7.4): 3299.50
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 131.9±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0302  (Modified Grain method)
    Subcooled liquid VP: 0.0418 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):  2.844
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-004  atm-m3/mole
   Group Method:   1.99E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.204E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -1.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0747
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9463  (months      )
   Biowin4 (Primary Survey Model) :   3.1465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3582
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  5.57 Pa (0.0418 mm Hg)
  Log Koa (Koawin est  ): 5.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-007 
       Octanol/air (Koa) model:  1.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-005 
       Mackay model           :  4.31E-005 
       Octanol/air (Koa) model:  1.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4616 E-12 cm3/molecule-sec
      Half-Life =    23.174 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 2.573 (BCF = 374.1)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00199 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.28  hours
    Half-Life from Model Lake :      170.3  hours   (7.097 days)

 Removal In Wastewater Treatment:
    Total removal:              63.57  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    35.74  percent
    Total to Air:               27.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.84            556          1000       
   Water     6.72            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  3.69            1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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