ChemSpider 2D Image | 3-(Chloromethyl)-4H-thiochromen-4-one 1,1-dioxide | C10H7ClO3S

3-(Chloromethyl)-4H-thiochromen-4-one 1,1-dioxide

  • Molecular FormulaC10H7ClO3S
  • Average mass242.679 Da
  • Monoisotopic mass241.980438 Da
  • ChemSpider ID90913

More details:

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

1,1-Dioxyde de 3-(chlorométhyl)-4H-thiochromén-4-one [French] [ACD/IUPAC Name]
3-(Chlormethyl)-4H-thiochromen-4-on-1,1-dioxid [German] [ACD/IUPAC Name]
3-(Chloromethyl)-4H-thiochromen-4-one 1,1-dioxide [ACD/IUPAC Name]
4H-1-Benzothiopyran-4-one, 3-(chloromethyl)-, 1,1-dioxide [ACD/Index Name]
4H-1-Benzothiopyran-4-one, 3-(chloromethyl)-, 1,1-dioxide (9CI)
1-Thiochromone, 3-(chloromethyl)-, 1,1-dioxide
3-(chloromethyl)-1,1-dioxothiochromen-4-one
3-(chloromethyl)thiochromone 1,1-dioxide
3-Chloromethyl-1,1-dioxo-1H-1λ*6*-thiochromen-4-one
3-Chloromethylthiochromone-1,1-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 332184 [DBID]
NSC332184 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 435.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 217.0±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 56.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.07
ACD/KOC (pH 5.5): 181.87
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.07
ACD/KOC (pH 7.4): 181.87
Polar Surface Area: 60 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 163.1±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-006  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  3397
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1528.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -7.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5275
   Biowin2 (Non-Linear Model)     :   0.0605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1975
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0003
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 8.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  8.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.00695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8503 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.382 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157500 E-17 cm3/molecule-sec
      Half-Life =     7.276 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.5
      Log Koc:  2.135 

 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 = -0.744 (BCF = 0.1805)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.241E+006  hours   (5.171E+004 days)
    Half-Life from Model Lake : 1.354E+007  hours   (5.641E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00979         10.1         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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