ChemSpider 2D Image | Allyl 2-naphthyl sulfone | C13H12O2S

Allyl 2-naphthyl sulfone

  • Molecular FormulaC13H12O2S
  • Average mass232.298 Da
  • Monoisotopic mass232.055801 Da
  • ChemSpider ID743937

More details:

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

2-(Allylsulfonyl)naphtalène [French] [ACD/IUPAC Name]
2-(Allylsulfonyl)naphthalene [ACD/IUPAC Name]
2-(Allylsulfonyl)naphthalin [German] [ACD/IUPAC Name]
2-(PROP-2-ENE-1-SULFONYL)NAPHTHALENE
Allyl 2-naphthyl sulfone
Naphthalene, 2-(2-propen-1-ylsulfonyl)- [ACD/Index Name]
2-(prop-2-en-1-ylsulfonyl)naphthalene
2-(Prop-2-ene-1-sulfonyl)-naphthalene
24082-52-8 [RN]
2-prop-2-enylsulfonylnaphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/41269810 [DBID]
ZINC00386032 [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: 427.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 268.7±16.7 °C
    Index of Refraction: 1.607
    Molar Refractivity: 66.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.63
    ACD/KOC (pH 5.5): 527.71
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.63
    ACD/KOC (pH 7.4): 527.71
    Polar Surface Area: 43 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 193.4±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-006  (Modified Grain method)
    Subcooled liquid VP: 3.62E-005 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):  183.5
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.280E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -5.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6370
   Biowin2 (Non-Linear Model)     :   0.4280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1466
   Biowin6 (MITI Non-Linear Model):   0.0560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0265
 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):  0.00483 Pa (3.62E-005 mm Hg)
  Log Koa (Koawin est  ): 7.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000622 
       Octanol/air (Koa) model:  1.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.022 
       Mackay model           :  0.0474 
       Octanol/air (Koa) model:  0.00114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2032 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.360 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4865
      Log Koc:  3.687 

 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 = 1.290 (BCF = 19.5)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5579  hours   (232.4 days)
    Half-Life from Model Lake : 6.099E+004  hours   (2541 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.208           5.2          1000       
   Water     21.4            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.203           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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