ChemSpider 2D Image | E5B7C16LFK | C22H16Cl2O4S

E5B7C16LFK

  • Molecular FormulaC22H16Cl2O4S
  • Average mass447.331 Da
  • Monoisotopic mass446.014648 Da
  • ChemSpider ID11236578

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22619-35-8 [RN]
245-132-1 [EINECS]
2H-1-Benzopyran-2-one, 3-[3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy- [ACD/Index Name]
3-(5-Chloro-α-(p-chloro-β-hydroxyphenethyl)-2-thenyl)-4-hydroxycoumarin
3-[3-(4-Chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy-2H-1-benzopyran-2-one
3-[3-(4-Chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-[3-(4-Chlorophényl)-1-(5-chloro-2-thiényl)-3-hydroxypropyl]-4-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-[3-(4-Chlorphenyl)-1-(5-chlor-2-thienyl)-3-hydroxypropyl]-4-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-[5-Chloro-a-(p-chloro-b-hydroxyphenethyl)-2-thenyl]-4-hydroxycoumarin
E5B7C16LFK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3554 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 660.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 353.0±31.5 °C
Index of Refraction: 1.701
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 577.63
ACD/KOC (pH 5.5): 1670.34
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 9.96
ACD/KOC (pH 7.4): 28.81
Polar Surface Area: 95 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 294.5±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-015  (Modified Grain method)
    MP  (exp database):  104 deg C
    Subcooled liquid VP: 7.83E-015 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):  0.03261
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019349 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Benzyl Alcohols
       Thiophenes
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.383E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -10.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7161
   Biowin2 (Non-Linear Model)     :   0.3817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1827  (months      )
   Biowin4 (Primary Survey Model) :   3.2910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1718
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5077
 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-012 Pa (7.83E-015 mm Hg)
  Log Koa (Koawin est  ): 16.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+006 
       Octanol/air (Koa) model:  4.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5395 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4849
      Log Koc:  3.686 

 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 = 2.867 (BCF = 735.7)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.127E+009  hours   (1.303E+008 days)
    Half-Life from Model Lake : 3.411E+010  hours   (1.421E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0204          1.35         1000       
   Water     5.46            1.44e+003    1000       
   Soil      49.5            2.88e+003    1000       
   Sediment  45              1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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