ChemSpider 2D Image | 1-(4,4-Dimethyl-1,1-dioxido-3,4-dihydro-2H-thiochromen-6-yl)ethanone | C13H16O3S

1-(4,4-Dimethyl-1,1-dioxido-3,4-dihydro-2H-thiochromen-6-yl)ethanone

  • Molecular FormulaC13H16O3S
  • Average mass252.329 Da
  • Monoisotopic mass252.082016 Da
  • ChemSpider ID111217

More details:

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

1-(4,4-Dimethyl-1,1-dioxido-3,4-dihydro-2H-thiochromen-6-yl)ethanon [German] [ACD/IUPAC Name]
1-(4,4-Dimethyl-1,1-dioxido-3,4-dihydro-2H-thiochromen-6-yl)ethanone [ACD/IUPAC Name]
1-(4,4-Diméthyl-1,1-dioxydo-3,4-dihydro-2H-thiochromén-6-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(3,4-dihydro-4,4-dimethyl-1,1-dioxido-2H-1-benzothiopyran-6-yl)- [ACD/Index Name]
4,4-Dckd
4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide
6-acetyl-4,4-dimethyl-3,4-dihydro-2H-1λ6-benzothiopyran-1,1-dione
92788-09-5 [RN]
986-45-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 286.1±21.4 °C
Index of Refraction: 1.533
Molar Refractivity: 66.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.60
ACD/KOC (pH 5.5): 324.23
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.60
ACD/KOC (pH 7.4): 324.23
Polar Surface Area: 60 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 212.8±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-006  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  415.4
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1785.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.213E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -6.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4503
   Biowin2 (Non-Linear Model)     :   0.0601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2122
   Biowin6 (MITI Non-Linear Model):   0.0669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6551
 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):  0.0064 Pa (4.8E-005 mm Hg)
  Log Koa (Koawin est  ): 9.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000469 
       Octanol/air (Koa) model:  0.000254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.0199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2663 E-12 cm3/molecule-sec
      Half-Life =     0.949 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.4
      Log Koc:  2.496 

 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 = 0.031 (BCF = 1.074)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.591E+005  hours   (1.496E+004 days)
    Half-Life from Model Lake : 3.917E+006  hours   (1.632E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.0244          22.8         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.0911          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement