ChemSpider 2D Image | 2,4-Dibromophenol | C6H4Br2O

2,4-Dibromophenol

  • Molecular FormulaC6H4Br2O
  • Average mass251.903 Da
  • Monoisotopic mass249.862869 Da
  • ChemSpider ID11510

More details:






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

2,4-Dibromophenol [ACD/IUPAC Name]
2,4-Dibromophénol [French] [ACD/IUPAC Name]
2,4-Dibromphenol [German] [ACD/IUPAC Name]
210-436-5 [EINECS]
4-06-00-01061 [Beilstein]
615-58-7 [RN]
IA75T5C9TG
Phenol, 2,4-dibromo- [ACD/Index Name]
UNII-IA75T5C9TG
"2,4-DIBROMOPHENOL"|"2,4-DIBROMOPHENOL"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

258164_ALDRICH [DBID]
442312_SUPELCO [DBID]
AI3-15480 [DBID]
AN-329/40869004 [DBID]
ARONIS022807 [DBID]
BRN 1861291 [DBID]
C14521 [DBID]
CHEMBL186858 [DBID]
Emery 9331 [DBID]
FR-612 [DBID]
More...

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

Density: 2.1±0.1 g/cm3
Boiling Point: 238.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 101.2±21.8 °C
Index of Refraction: 1.644
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.52
ACD/KOC (pH 5.5): 1478.31
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 140.50
ACD/KOC (pH 7.4): 1101.76
Polar Surface Area: 20 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 120.2±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) =  3.29
    Log Kow (Exper. database match) =  3.22
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0161  (Modified Grain method)
    MP  (exp database):  38 deg C
    BP  (exp database):  238.5 deg C
    Subcooled liquid VP: 0.0211 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):  156.1
       log Kow used: 3.22 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1900 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3536.1 mg/L
    Wat Sol (Exper. database match) =  1900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-008  atm-m3/mole
   Group Method:   1.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.419E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (exp database)
  Log Kaw used:  -5.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5227
   Biowin2 (Non-Linear Model)     :   0.0467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3852
   Biowin6 (MITI Non-Linear Model):   0.2904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  2.81 Pa (0.0211 mm Hg)
  Log Koa (Koawin est  ): 8.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  0.000112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-005 
       Mackay model           :  8.53E-005 
       Octanol/air (Koa) model:  0.00888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8778 E-12 cm3/molecule-sec
      Half-Life =     3.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.19E-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 = 1.379 (BCF = 23.96)
       log Kow used: 3.22 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8153  hours   (339.7 days)
    Half-Life from Model Lake : 8.907E+004  hours   (3711 days)

 Removal In Wastewater Treatment:
    Total removal:               8.07  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.555           89.2         1000       
   Water     14.3            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.536           8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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