ChemSpider 2D Image | 1,2,4-Tribromobutane | C4H7Br3

1,2,4-Tribromobutane

  • Molecular FormulaC4H7Br3
  • Average mass294.810 Da
  • Monoisotopic mass291.809753 Da
  • ChemSpider ID454348

More details:

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

1,2,4-Tribrombutan [German] [ACD/IUPAC Name]
1,2,4-Tribromobutane [ACD/IUPAC Name]
1,2,4-Tribromobutane [French] [ACD/IUPAC Name]
Butane, 1,2,4-tribromo- [ACD/Index Name]
"1,2,4-TRIBROMOBUTANE"
"1,2,4-TRIBROMOBUTANE"|"1,2,4-TRIBROMOBUTANE"
[38300-67-3] [RN]
1,2,4-Triazolo4,3-bpyridazine
38300-67-3 [RN]
5-Cyclopropylnicotinaldehyde [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.2±0.1 g/cm3
    Boiling Point: 250.8±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 104.9±13.2 °C
    Index of Refraction: 1.564
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 153.70
    ACD/KOC (pH 5.5): 1278.86
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 153.70
    ACD/KOC (pH 7.4): 1278.86
    Polar Surface Area: 0 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 134.5±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.52
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-004  atm-m3/mole
   Group Method:   5.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -1.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4687
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2229
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8255
 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):  17.3 Pa (0.13 mm Hg)
  Log Koa (Koawin est  ): 5.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-007 
       Octanol/air (Koa) model:  4.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-006 
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  3.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9469 E-12 cm3/molecule-sec
      Half-Life =    11.295 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.542E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.640  years  
  Kb Half-Life at pH 7:      86.400  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.812 (BCF = 64.92)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      177.2  hours   (7.383 days)
    Half-Life from Model Lake :       2077  hours   (86.54 days)

 Removal In Wastewater Treatment:
    Total removal:               8.90  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.46  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.37            271          1000       
   Water     18.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.744           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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