ChemSpider 2D Image | Benzeneselenol | C6H6Se


  • Molecular FormulaC6H6Se
  • Average mass157.072 Da
  • Monoisotopic mass157.963470 Da
  • ChemSpider ID62734

More details:

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

Benzeneselenol [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Benzènesélénol [French] [ACD/IUPAC Name]
Benzolselenol [German] [ACD/IUPAC Name]
211-457-2 [EINECS]
645-96-5 [RN]
Benzene, selenyl-
MFCD00000001 [MDL number]
Phenol, seleno-

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

Boiling Point: 183.6±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 70.0±0.0 °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: 2.37
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 3.65
ACD/KOC (pH 5.5): 50.88
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 0 Å2
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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.251  (Modified Grain method)
    Subcooled liquid VP: 0.366 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):  776.9
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.55 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]:  6.677E-005 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)         :   0.6728
   Biowin2 (Non-Linear Model)     :   0.6853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8521  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2448
   Biowin6 (MITI Non-Linear Model):   0.1183
 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):  48.8 Pa (0.366 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.22E-006 
       Mackay model           :  4.92E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.9498 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.57E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.066 (BCF = 11.63)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      12.27  hours
    Half-Life from Model Lake :      238.9  hours   (9.955 days)

 Removal In Wastewater Treatment:
    Total removal:               5.93  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:                3.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.589           3.84         1000       
   Water     27.6            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.14            3.24e+003    0          
     Persistence Time: 381 hr


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