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Search term: MF = 'C_{21}H_{18}O_{3}S'
ChemSpider 2D Image | 1,3-Diphenyl-3-(phenylsulfonyl)-1-propanone | C21H18O3S

1,3-Diphenyl-3-(phenylsulfonyl)-1-propanone

  • Molecular FormulaC21H18O3S
  • Average mass350.431 Da
  • Monoisotopic mass350.097656 Da
  • ChemSpider ID2127140

More details:

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

1,3-Diphenyl-3-(phenylsulfonyl)-1-propanon [German] [ACD/IUPAC Name]
1,3-Diphenyl-3-(phenylsulfonyl)-1-propanone [ACD/IUPAC Name]
1,3-Diphényl-3-(phénylsulfonyl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1,3-diphenyl-3-(phenylsulfonyl)- [ACD/Index Name]
1,3-diphenyl-3-(phenylsulfonyl)propan-1-one
3-(benzenesulfonyl)-1,3-diphenylpropan-1-one
300376-97-0 [RN]
3-Benzenesulfonyl-1,3-diphenyl-propan-1-one
AC1ME98O
AGN-PC-0K4BM0
More...

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

BIM-0023240.P001 [DBID]
CBMicro_023301 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 366.5±22.8 °C
    Index of Refraction: 1.611
    Molar Refractivity: 99.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 682.80
    ACD/KOC (pH 5.5): 3718.70
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 682.80
    ACD/KOC (pH 7.4): 3718.70
    Polar Surface Area: 60 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 285.1±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-010  (Modified Grain method)
    Subcooled liquid VP: 5.68E-008 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):  5.962
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.210E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -9.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0497
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2736
 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):  7.57E-006 Pa (5.68E-008 mm Hg)
  Log Koa (Koawin est  ): 12.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  1.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6967 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.431E+004
      Log Koc:  4.808 

 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 = 1.178 (BCF = 15.05)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.157E+007  hours   (2.566E+006 days)
    Half-Life from Model Lake : 6.717E+008  hours   (2.799E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0028          3.85         1000       
   Water     11.7            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.908           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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