ChemSpider 2D Image | BIS(4-ALLYLOXYPHENYL)SULFONE | C18H18O4S

BIS(4-ALLYLOXYPHENYL)SULFONE

  • Molecular FormulaC18H18O4S
  • Average mass330.398 Da
  • Monoisotopic mass330.092590 Da
  • ChemSpider ID225885

More details:

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

1,1'-Sulfonylbis[4-(allyloxy)benzene] [ACD/IUPAC Name]
1,1'-Sulfonylbis[4-(allyloxy)benzène] [French] [ACD/IUPAC Name]
1,1'-Sulfonylbis[4-(allyloxy)benzol] [German] [ACD/IUPAC Name]
1,1'-Sulfonylbis[4-(prop-2-en-1-yloxy)benzene]
1,1'-Sulfonylbis[4-(prop-2-en-1-yloxy)benzol]
41481-63-4 [RN]
Benzene, 1,1'-sulfonylbis[4-(2-propen-1-yloxy)- [ACD/Index Name]
BIS(4-ALLYLOXYPHENYL)SULFONE
[41481-63-4] [RN]
1-(allyloxy)-4-{[4-(allyloxy)phenyl]sulfonyl}benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0009131.P001 [DBID]
CBMicro_009221 [DBID]
NSC85530 [DBID]
ZINC01760475 [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: 500.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 256.6±28.7 °C
    Index of Refraction: 1.559
    Molar Refractivity: 91.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 359.57
    ACD/KOC (pH 5.5): 2349.82
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 359.57
    ACD/KOC (pH 7.4): 2349.82
    Polar Surface Area: 61 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 282.0±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-008  (Modified Grain method)
    Subcooled liquid VP: 6.6E-007 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):  1.26
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024033 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.418E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8541
   Biowin2 (Non-Linear Model)     :   0.9434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3214
   Biowin6 (MITI Non-Linear Model):   0.0850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0395
 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):  8.8E-005 Pa (6.6E-007 mm Hg)
  Log Koa (Koawin est  ): 11.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.552 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1898 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.702E+004
      Log Koc:  4.231 

 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 = 2.735 (BCF = 542.6)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.095E+005  hours   (2.956E+004 days)
    Half-Life from Model Lake :  7.74E+006  hours   (3.225E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.021           2.68         1000       
   Water     11.2            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  7.65            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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