Found 424 results

Search term: MF = 'C_{9}H_{8}O_{2}S_{2}'
ChemSpider 2D Image | 4-(1,3-Dithiolan-2-ylidene)-3-hydroxy-2,5-cyclohexadien-1-one | C9H8O2S2

4-(1,3-Dithiolan-2-ylidene)-3-hydroxy-2,5-cyclohexadien-1-one

  • Molecular FormulaC9H8O2S2
  • Average mass212.289 Da
  • Monoisotopic mass211.996567 Da
  • ChemSpider ID294772

More details:

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

2,5-Cyclohexadien-1-one, 4-(1,3-dithiolan-2-ylidene)-3-hydroxy- [ACD/Index Name]
4-(1,3-Dithiolan-2-yliden)-3-hydroxy-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-(1,3-Dithiolan-2-ylidene)-3-hydroxy-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-(1,3-Dithiolan-2-ylidène)-3-hydroxy-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-CYCLOHEXADIEN-1-ONE,4-(1,3-DITHIOLAN-2-YLIDENE)-3-HYDROXY-
3152-81-6 [RN]
4-(1,3-dithiolan-2-ylidene)-3-hydroxycyclohexa-2,5-dien-1-one

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

NSC331219 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 290.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.5±6.0 kJ/mol
Flash Point: 129.5±27.3 °C
Index of Refraction: 1.775
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.77
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 84.8±3.0 dyne/cm
Molar Volume: 135.1±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  3883
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  755.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.057E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -10.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8120
   Biowin2 (Non-Linear Model)     :   0.6591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8675  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4175
   Biowin6 (MITI Non-Linear Model):   0.2303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1164
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.0611 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.83 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.6672 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.328 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.52
      Log Koc:  1.191 

 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 = 0.191 (BCF = 1.553)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.007E+008  hours   (2.503E+007 days)
    Half-Life from Model Lake : 6.553E+009  hours   (2.731E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.72e-005       2.42         1000       
   Water     33.1            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr

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