Found 1 result

Search term: OUCSIUCEQVCDEL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2,3,4-Tribromophenol | C6H3Br3O

2,3,4-Tribromophenol

  • Molecular FormulaC6H3Br3O
  • Average mass330.799 Da
  • Monoisotopic mass327.773376 Da
  • ChemSpider ID30489

More details:






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

2,3,4-Tribromophenol [ACD/IUPAC Name]
2,3,4-Tribromophénol [French] [ACD/IUPAC Name]
2,3,4-Tribromphenol [German] [ACD/IUPAC Name]
Phenol, 2,3,4-tribromo- [ACD/Index Name]
100921-40-2 [RN]
138507-65-0 [RN]
25376-38-9 [RN]
PHENOL, TRIBROMO-
tribromophenol

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

Density: 2.4±0.1 g/cm3
Boiling Point: 302.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 136.7±26.5 °C
Index of Refraction: 1.674
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1071.48
ACD/KOC (pH 5.5): 5079.05
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 273.89
ACD/KOC (pH 7.4): 1298.32
Polar Surface Area: 20 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 136.4±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000366 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):  8.227
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  788.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-008  atm-m3/mole
   Group Method:   4.77E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.026E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -5.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3748
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1165  (months      )
   Biowin4 (Primary Survey Model) :   2.9496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3090
   Biowin6 (MITI Non-Linear Model):   0.1432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7259
 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):  0.0488 Pa (0.000366 mm Hg)
  Log Koa (Koawin est  ): 10.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E-005 
       Octanol/air (Koa) model:  0.00256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00222 
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  0.17 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8635 E-12 cm3/molecule-sec
      Half-Life =     5.740 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1211
      Log Koc:  3.083 

 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 = 2.121 (BCF = 132.1)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.233E+004  hours   (930.3 days)
    Half-Life from Model Lake : 2.437E+005  hours   (1.015E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              38.90  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.18            138          1000       
   Water     8.92            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  4.14            1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form