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Search term: 1435-51-4 (Found by approved synonym)
ChemSpider 2D Image | 1,3-Dibromo-5-fluorobenzene | C6H3Br2F

1,3-Dibromo-5-fluorobenzene

  • Molecular FormulaC6H3Br2F
  • Average mass253.894 Da
  • Monoisotopic mass251.858536 Da
  • ChemSpider ID120720

More details:

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

1,3-Dibrom-5-fluorbenzol [German] [ACD/IUPAC Name]
1,3-Dibromo-5-fluorobenzene [ACD/IUPAC Name]
1,3-Dibromo-5-fluorobenzène [French] [ACD/IUPAC Name]
1435-51-4 [RN]
Benzene, 1,3-dibromo-5-fluoro- [ACD/Index Name]
[1435-51-4] [RN]
1,3-dibromo-5-fluoro-benzene
1,3-Dibromo-5-Fluorobenzene (en)
1,3-Dibromo-5-Fluorobenzene [1435-51-4]
1,3-dibromo-5-fluorobenzene(rs20002604)
More...

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

MFCD00061119 [DBID]
368121_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00000283 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 204.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 82.5±21.8 °C
Index of Refraction: 1.575
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.79
ACD/KOC (pH 5.5): 2705.34
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 437.79
ACD/KOC (pH 7.4): 2705.34
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 126.0±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.182  (Modified Grain method)
    Subcooled liquid VP: 0.184 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):  9.099
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-004  atm-m3/mole
   Group Method:   2.62E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.682E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -1.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4040
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9592  (months      )
   Biowin4 (Primary Survey Model) :   3.1879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3324
   Biowin6 (MITI Non-Linear Model):   0.0044
 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):  24.5 Pa (0.184 mm Hg)
  Log Koa (Koawin est  ): 5.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-007 
       Octanol/air (Koa) model:  5.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-006 
       Mackay model           :  9.78E-006 
       Octanol/air (Koa) model:  4.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9679 E-12 cm3/molecule-sec
      Half-Life =    11.051 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703
      Log Koc:  2.847 

 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 = 2.360 (BCF = 228.8)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.00262 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.982  hours
    Half-Life from Model Lake :      155.2  hours   (6.468 days)

 Removal In Wastewater Treatment:
    Total removal:              61.65  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    22.75  percent
    Total to Air:               38.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.65            265          1000       
   Water     8.19            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  2.28            1.3e+004     0          
     Persistence Time: 1.09e+003 hr

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