ChemSpider 2D Image | Bromomethane | CH3Br

Bromomethane

  • Molecular FormulaCH3Br
  • Average mass94.938 Da
  • Monoisotopic mass93.941803 Da
  • ChemSpider ID6083

More details:






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

1111-88-2 [RN]
214-186-8 [EINECS]
74-83-9 [RN]
Brommethan [German] [ACD/IUPAC Name]
Brom-methan [German]
Bromometano [Italian]
Bromomethane [ACD/IUPAC Name] [Wiki]
Bromométhane [French] [ACD/IUPAC Name]
Bromure de methyle [French]
Bromuro di metile [Italian]
More...

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

1209223 [Beilstein] [DBID]
294845_ALDRICH [DBID]
295485_ALDRICH [DBID]
338281_ALDRICH [DBID]
48624_SUPELCO [DBID]
65952_FLUKA [DBID]
AI3-01916 [DBID]
Bromomethane (Methylbromide) 100 µg/mL in Methanol [DBID]
C005218 [DBID]
Caswell No. 555 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 3.8±3.0 °C at 760 mmHg
Vapour Pressure: 1589.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.9±0.0 kJ/mol
Flash Point: -34.7±10.0 °C
Index of Refraction: 1.410
Molar Refractivity: 14.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.45
ACD/KOC (pH 5.5): 117.23
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.45
ACD/KOC (pH 7.4): 117.23
Polar Surface Area: 0 Å2
Polarizability: 5.7±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 58.2±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) =  1.18
    Log Kow (Exper. database match) =  1.19
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  26.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -93.7 deg C
    BP  (exp database):  3.5 deg C
    VP  (exp database):  1.62E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.164e+004
       log Kow used: 1.19 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.52e+004 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21705 mg/L
    Wat Sol (Exper. database match) =  15200.00
       Exper. Ref:  HORVATH,AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-003  atm-m3/mole
   Group Method:   6.29E-003  atm-m3/mole
   Exper Database: 6.24E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.156E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (exp database)
  Log Kaw used:  -0.593  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6562
   Biowin2 (Non-Linear Model)     :   0.0583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5269
   Biowin6 (MITI Non-Linear Model):   0.3204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1156
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.16E+005 Pa (1.62E+003 mm Hg)
  Log Koa (Koawin est  ): 1.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-011 
       Octanol/air (Koa) model:  1.49E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-010 
       Mackay model           :  1.11E-009 
       Octanol/air (Koa) model:  1.19E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0381 E-12 cm3/molecule-sec
      Half-Life =   280.882 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.795E-004  L/mol-sec
  Kb Half-Life at pH 8:     122.375  years  
  Kb Half-Life at pH 7:    1223.748  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.216 (BCF = 1.646)
       log Kow used: 1.19 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00624 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.086  hours
    Half-Life from Model Lake :      93.55  hours   (3.898 days)

 Removal In Wastewater Treatment:
    Total removal:              71.25  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.73  percent
    Total to Air:               70.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       53.3            6.39e+003    1000       
   Water     42.3            360          1000       
   Soil      4.29            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 150 hr




                    

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