ChemSpider 2D Image | (Z)-4-Mercapto-3-penten-2-one | C5H8OS

(Z)-4-Mercapto-3-penten-2-one

  • Molecular FormulaC5H8OS
  • Average mass116.181 Da
  • Monoisotopic mass116.029587 Da
  • ChemSpider ID4576100

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-4-Sulfanyl-3-penten-2-on [German] [ACD/IUPAC Name]
(3Z)-4-Sulfanyl-3-penten-2-one [ACD/IUPAC Name]
(3Z)-4-Sulfanyl-3-pentén-2-one [French] [ACD/IUPAC Name]
(Z)-4-Mercapto-3-penten-2-one
3-Penten-2-one, 4-mercapto-, (3Z)- [ACD/Index Name]
(3Z)-4-SULFANYLPENT-3-EN-2-ONE
(Z)-4-Hydroxy-3-penten-2-thione
14803-21-5 [RN]
3-Penten-2-one, 4-mercapto-, (3Z)- (9CI)
3-PENTEN-2-ONE,4-MERCAPTO-,(3Z)-
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 187.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 67.3±25.1 °C
Index of Refraction: 1.483
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.70
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 115.7±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.063e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4631.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.411E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -3.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6991
   Biowin2 (Non-Linear Model)     :   0.7122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9200  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4913
   Biowin6 (MITI Non-Linear Model):   0.5181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2115
 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):  155 Pa (1.16 mm Hg)
  Log Koa (Koawin est  ): 4.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-008 
       Octanol/air (Koa) model:  8.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-007 
       Mackay model           :  1.55E-006 
       Octanol/air (Koa) model:  6.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9480 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 1.13E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.91
      Log Koc:  1.038 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      130.7  hours   (5.445 days)
    Half-Life from Model Lake :       1516  hours   (63.17 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.287           1.84         1000       
   Water     45.7            360          1000       
   Soil      53.9            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 337 hr

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