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ChemSpider 2D Image | 4-Chlorophenylselenol | C10H7ClSe

4-Chlorophenylselenol

  • Molecular FormulaC10H7ClSe
  • Average mass241.576 Da
  • Monoisotopic mass241.940155 Da
  • ChemSpider ID9862088

More details:






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

2-(4-Chlorophenyl)selenophene [ACD/IUPAC Name]
2-(4-Chlorophényl)sélénophène [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)selenophen [German] [ACD/IUPAC Name]
4-Chlorophenylselenol
Selenophene, 2-(4-chlorophenyl)- [ACD/Index Name]
1-(4-chlorophenyl)selenophene

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

Density:
Boiling Point: 315.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 144.5±20.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 635.50
ACD/KOC (pH 5.5): 3532.42
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 635.50
ACD/KOC (pH 7.4): 3532.42
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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000176  (Modified Grain method)
    Subcooled liquid VP: 0.000743 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):  8.08
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.924E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -2.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4501
   Biowin2 (Non-Linear Model)     :   0.0804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0571
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  0.0991 Pa (0.000743 mm Hg)
  Log Koa (Koawin est  ): 6.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-005 
       Octanol/air (Koa) model:  4.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  3.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1871 E-12 cm3/molecule-sec
      Half-Life =     0.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5489
      Log Koc:  3.739 

 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 = 2.467 (BCF = 293.4)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.00017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.939  hours
    Half-Life from Model Lake :        206  hours   (8.584 days)

 Removal In Wastewater Treatment:
    Total removal:              39.31  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    34.01  percent
    Total to Air:                4.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.985           19.5         1000       
   Water     11.8            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  3.6             8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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