ChemSpider 2D Image | bromoiodomethane | CH2BrI

bromoiodomethane

  • Molecular FormulaCH2BrI
  • Average mass220.835 Da
  • Monoisotopic mass219.838440 Da
  • ChemSpider ID61690

More details:






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

Brom(iod)methan [German] [ACD/IUPAC Name]
Bromo(iodo)methane [ACD/IUPAC Name]
Bromo(iodo)méthane [French] [ACD/IUPAC Name]
bromoiodomethane
Methane, bromoiodo- [ACD/Index Name]
[557-68-6]
557-68-6 [RN]
bromoiodometano [Portuguese]
Bromoiodomethane, stabilized with copper
Bromo-iodo-methane; Bromoiodo-methane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

533874_ALDRICH [DBID]

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

Density: 2.9±0.1 g/cm3
Boiling Point: 132.3±8.0 °C at 760 mmHg
Vapour Pressure: 10.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 33.8±18.4 °C
Index of Refraction: 1.629
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.51
ACD/KOC (pH 5.5): 247.68
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.51
ACD/KOC (pH 7.4): 247.68
Polar Surface Area: 0 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 77.1±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  139.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  759.3
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.115E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -1.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5962
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2013
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2212
 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):  1E+003 Pa (7.52 mm Hg)
  Log Koa (Koawin est  ): 3.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-009 
       Octanol/air (Koa) model:  8.05E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-007 
       Mackay model           :  2.39E-007 
       Octanol/air (Koa) model:  6.44E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1386 E-12 cm3/molecule-sec
      Half-Life =    77.169 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.74E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.876E-009  L/mol-sec
  Kb Half-Life at pH 8: 5.666E+006  years  
  Kb Half-Life at pH 7: 5.666E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.789 (BCF = 6.159)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000634 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.889  hours
    Half-Life from Model Lake :      156.1  hours   (6.505 days)

 Removal In Wastewater Treatment:
    Total removal:              23.22  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:               21.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.4            1.85e+003    1000       
   Water     35.2            900          1000       
   Soil      39.3            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 293 hr




                    

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