ChemSpider 2D Image | [3,6-Dihydroxy-2-(phenylsulfonyl)phenyl](phenyl)methanone | C19H14O5S

[3,6-Dihydroxy-2-(phenylsulfonyl)phenyl](phenyl)methanone

  • Molecular FormulaC19H14O5S
  • Average mass354.376 Da
  • Monoisotopic mass354.056183 Da
  • ChemSpider ID9900380

More details:

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

[3,6-Dihydroxy-2-(phenylsulfonyl)phenyl](phenyl)methanon [German] [ACD/IUPAC Name]
[3,6-Dihydroxy-2-(phenylsulfonyl)phenyl](phenyl)methanone [ACD/IUPAC Name]
[3,6-Dihydroxy-2-(phénylsulfonyl)phényl](phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3,6-dihydroxy-2-(phenylsulfonyl)phenyl]phenyl- [ACD/Index Name]
145746-55-0 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 333.4±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 92.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 564.25
ACD/KOC (pH 5.5): 3164.48
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 67.03
ACD/KOC (pH 7.4): 375.91
Polar Surface Area: 100 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 252.8±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-013  (Modified Grain method)
    Subcooled liquid VP: 3.58E-011 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):  19.51
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.115E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0735
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0027
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1032
 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):  4.77E-009 Pa (3.58E-011 mm Hg)
  Log Koa (Koawin est  ): 16.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  628 
       Octanol/air (Koa) model:  1.87E+004 
   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 =   6.9459 E-12 cm3/molecule-sec
      Half-Life =     1.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.275E+004
      Log Koc:  4.722 

 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 = 1.215 (BCF = 16.4)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.034E+011  hours   (3.764E+010 days)
    Half-Life from Model Lake : 9.855E+012  hours   (4.106E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.000342        37           1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement