ChemSpider 2D Image | tetrabromopyrrole | C4HBr4N

tetrabromopyrrole

  • Molecular FormulaC4HBr4N
  • Average mass382.673 Da
  • Monoisotopic mass378.684204 Da
  • ChemSpider ID3797328

More details:

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

1H-Pyrrole, 2,3,4,5-tetrabromo- [ACD/Index Name]
2,3,4,5-Tetrabrom-1H-pyrrol [German] [ACD/IUPAC Name]
2,3,4,5-Tetrabromo-1H-pyrrole [ACD/IUPAC Name]
2,3,4,5-Tétrabromo-1H-pyrrole [French] [ACD/IUPAC Name]
tetrabromopyrrole
54705-14-5 [RN]

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

Density: 2.9±0.1 g/cm3
Boiling Point: 389.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 189.5±26.5 °C
Index of Refraction: 1.704
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1232.28
ACD/KOC (pH 5.5): 5674.51
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1232.22
ACD/KOC (pH 7.4): 5674.23
Polar Surface Area: 16 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 132.5±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000698 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):  0.6342
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.265E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -5.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1240
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8095  (months      )
   Biowin4 (Primary Survey Model) :   2.6816  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2408
   Biowin6 (MITI Non-Linear Model):   0.0749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.0931 Pa (0.000698 mm Hg)
  Log Koa (Koawin est  ): 9.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-005 
       Octanol/air (Koa) model:  0.000723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00116 
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  0.0547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5809 E-12 cm3/molecule-sec
      Half-Life =     2.987 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  656.7
      Log Koc:  2.817 

 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 = 2.718 (BCF = 522.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5003  hours   (208.5 days)
    Half-Life from Model Lake : 5.475E+004  hours   (2281 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.466           71.7         1000       
   Water     10              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  8.61            1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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