ChemSpider 2D Image | (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE | C10H12O2S

(5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE

  • Molecular FormulaC10H12O2S
  • Average mass196.266 Da
  • Monoisotopic mass196.055801 Da
  • ChemSpider ID20130563

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-5-[(1E)-1,3-Butadien-1-yl]-4-hydroxy-3,5-dimethyl-2(5H)-thiophenon [German] [ACD/IUPAC Name]
(5R)-5-[(1E)-1,3-Butadien-1-yl]-4-hydroxy-3,5-dimethyl-2(5H)-thiophenone [ACD/IUPAC Name]
(5R)-5-[(1E)-1,3-Butadién-1-yl]-4-hydroxy-3,5-diméthyl-2(5H)-thiophénone [French] [ACD/IUPAC Name]
(5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE
2(5H)-Thiophenone, 5-[(1E)-1,3-butadien-1-yl]-4-hydroxy-3,5-dimethyl-, (5R)- [ACD/Index Name]
(5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrothiophen-2-one
(5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethylthiophen-2-one
TL6

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

Density: 1.3±0.1 g/cm3
Boiling Point: 314.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.5±6.0 kJ/mol
Flash Point: 144.2±27.9 °C
Index of Refraction: 1.652
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 2.85
ACD/KOC (pH 5.5): 37.28
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 156.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-006  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  375.4
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -6.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6289
   Biowin2 (Non-Linear Model)     :   0.4052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3888
   Biowin6 (MITI Non-Linear Model):   0.1743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1079
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 8.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  9.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.00767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.9433 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.58
      Log Koc:  1.100 

 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 = 1.180 (BCF = 15.15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.797E+004  hours   (1999 days)
    Half-Life from Model Lake : 5.234E+005  hours   (2.181E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0523          1.57         1000       
   Water     21.3            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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