ChemSpider 2D Image | 1,2,2-Tribromoethanol | C2H3Br3O

1,2,2-Tribromoethanol

  • Molecular FormulaC2H3Br3O
  • Average mass282.757 Da
  • Monoisotopic mass279.773376 Da
  • ChemSpider ID14131013

More details:

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

1,2,2-Tribromethanol [German] [ACD/IUPAC Name]
1,2,2-Tribromoethanol [ACD/IUPAC Name]
1,2,2-Tribromoéthanol [French] [ACD/IUPAC Name]
Ethanol, 1,2,2-tribromo- [ACD/Index Name]
β-Tribromoethanol
2-tribromoethanol

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

Density: 2.8±0.1 g/cm3
Boiling Point: 255.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.2±6.0 kJ/mol
Flash Point: 108.1±25.9 °C
Index of Refraction: 1.644
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.81
ACD/KOC (pH 5.5): 316.10
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.75
ACD/KOC (pH 7.4): 315.27
Polar Surface Area: 20 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 99.4±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00388  (Modified Grain method)
    Subcooled liquid VP: 0.00514 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):  1.161e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -6.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6332
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8211  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2210
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7144
 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):  0.685 Pa (0.00514 mm Hg)
  Log Koa (Koawin est  ): 7.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-006 
       Octanol/air (Koa) model:  6.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000158 
       Mackay model           :  0.00035 
       Octanol/air (Koa) model:  0.000482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0845 E-12 cm3/molecule-sec
      Half-Life =     9.862 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   118.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.232
      Log Koc:  0.509 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.8E+005  hours   (7499 days)
    Half-Life from Model Lake : 1.964E+006  hours   (8.182E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.124           237          1000       
   Water     36.5            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 591 hr

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