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Search term: MF = 'C_{7}H_{8}OS_{2}'
ChemSpider 2D Image | (2-Thienylthio)acetone | C7H8OS2

(2-Thienylthio)acetone

  • Molecular FormulaC7H8OS2
  • Average mass172.268 Da
  • Monoisotopic mass172.001648 Da
  • ChemSpider ID454476

More details:

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

(2-Thienylthio)acetone
1-(2-Thienylsulfanyl)aceton [German] [ACD/IUPAC Name]
1-(2-Thienylsulfanyl)acetone [ACD/IUPAC Name]
1-(2-Thiénylsulfanyl)acétone [French] [ACD/IUPAC Name]
1-(2-thienylthio)acetone
2-Propanone, 1-(2-thienylthio)- [ACD/Index Name]
41444-33-1 [RN]
(Thien-2-ylthio)acetone
1-(2-thienylsulfanyl)propan-2-one
1-(thien-2-ylthio)acetone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00156217 [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: 260.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 111.5±21.8 °C
Index of Refraction: 1.582
Molar Refractivity: 46.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.02
ACD/KOC (pH 5.5): 307.89
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 21.02
ACD/KOC (pH 7.4): 307.89
Polar Surface Area: 71 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 140.5±5.0 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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00465  (Modified Grain method)
    Subcooled liquid VP: 0.00945 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):  4248
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2741.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -5.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6724
   Biowin2 (Non-Linear Model)     :   0.5274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3919
   Biowin6 (MITI Non-Linear Model):   0.3091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1043
 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):  1.26 Pa (0.00945 mm Hg)
  Log Koa (Koawin est  ): 6.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  2.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.6E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  0.000188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0061 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.47
      Log Koc:  1.922 

 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 = 0.337 (BCF = 2.172)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+004  hours   (557.9 days)
    Half-Life from Model Lake : 1.462E+005  hours   (6090 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.347           3.83         1000       
   Water     37.6            360          1000       
   Soil      62              720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 424 hr

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