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ChemSpider 2D Image | Methaneselenol | CH4Se

Methaneselenol

  • Molecular FormulaCH4Se
  • Average mass95.003 Da
  • Monoisotopic mass95.947823 Da
  • ChemSpider ID389633

More details:






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

Methaneselenol [ACD/Index Name] [ACD/IUPAC Name]
Méthanesélénol [French] [ACD/IUPAC Name]
Methanselenol [German] [ACD/IUPAC Name]
methylselenol
60343-91-1 [RN]
6486-05-1 [RN]
InChI=1S/CH4Se/c1-2/h2H,1H3
METHYLSELENO

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

  • Miscellaneous
    • Chemical Class:

      An organoselenium compound that is a selenium analogue of methanol, comprising a methyl group covalently bound to a selenol group. ChEBI CHEBI:64685

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

Density:
Boiling Point: 112.2±13.0 °C at 760 mmHg
Vapour Pressure: 25.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: 21.7±19.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.23
ACD/KOC (pH 5.5): 60.24
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.41
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  24.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  783  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.132e+004
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5184
   Biowin2 (Non-Linear Model)     :   0.4841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7771  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4971
   Biowin6 (MITI Non-Linear Model):   0.5454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5019
 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):  1.04E+005 Pa (783 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-011 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-009 
       Mackay model           :  2.3E-009 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0000 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-009 (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]:
    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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.00117 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.483  hours
    Half-Life from Model Lake :      97.91  hours   (4.079 days)

 Removal In Wastewater Treatment:
    Total removal:              34.39  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.26  percent
    Total to Air:               33.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.47            3.95         1000       
   Water     74.4            360          1000       
   Soil      21              720          1000       
   Sediment  0.138           3.24e+003    0          
     Persistence Time: 93.7 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  24.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  783  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.132e+004
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5184
   Biowin2 (Non-Linear Model)     :   0.4841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7771  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4971
   Biowin6 (MITI Non-Linear Model):   0.5454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5019
 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):  1.04E+005 Pa (783 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-011 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-009 
       Mackay model           :  2.3E-009 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0000 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-009 (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]:
    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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.00117 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.483  hours
    Half-Life from Model Lake :      97.91  hours   (4.079 days)

 Removal In Wastewater Treatment:
    Total removal:              34.39  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.26  percent
    Total to Air:               33.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.47            3.95         1000       
   Water     74.4            360          1000       
   Soil      21              720          1000       
   Sediment  0.138           3.24e+003    0          
     Persistence Time: 93.7 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  24.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  783  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.132e+004
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5184
   Biowin2 (Non-Linear Model)     :   0.4841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7771  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4971
   Biowin6 (MITI Non-Linear Model):   0.5454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5019
 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):  1.04E+005 Pa (783 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-011 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-009 
       Mackay model           :  2.3E-009 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0000 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-009 (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]:
    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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.00117 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.483  hours
    Half-Life from Model Lake :      97.91  hours   (4.079 days)

 Removal In Wastewater Treatment:
    Total removal:              34.39  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.26  percent
    Total to Air:               33.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.47            3.95         1000       
   Water     74.4            360          1000       
   Soil      21              720          1000       
   Sediment  0.138           3.24e+003    0          
     Persistence Time: 93.7 hr




                    

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