ChemSpider 2D Image | (2R)-5-Hydroxy-2,4-dimethyl-2-[(1E)-2-methyl-1,3-butadien-1-yl]-3(2H)-thiophenone | C11H14O2S

(2R)-5-Hydroxy-2,4-dimethyl-2-[(1E)-2-methyl-1,3-butadien-1-yl]-3(2H)-thiophenone

  • Molecular FormulaC11H14O2S
  • Average mass210.293 Da
  • Monoisotopic mass210.071457 Da
  • ChemSpider ID393212
  • 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

(2R)-5-Hydroxy-2,4-dimethyl-2-[(1E)-2-methyl-1,3-butadien-1-yl]-3(2H)-thiophenon [German] [ACD/IUPAC Name]
(2R)-5-Hydroxy-2,4-dimethyl-2-[(1E)-2-methyl-1,3-butadien-1-yl]-3(2H)-thiophenone [ACD/IUPAC Name]
(2R)-5-Hydroxy-2,4-diméthyl-2-[(1E)-2-méthyl-1,3-butadién-1-yl]-3(2H)-thiophénone [French] [ACD/IUPAC Name]
(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-3(2H)-one
3(2H)-Thiophenone, 5-hydroxy-2,4-dimethyl-2-[(1E)-2-methyl-1,3-butadien-1-yl]-, (2R)- [ACD/Index Name]
(+)-thiolactomycin
(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dien-1-yl]-2,3-dihydrothiophen-3-one
(2R)-5-HYDROXY-2,4-DIMETHYL-2-[(1E)-2-METHYLBUTA-1,3-DIENYL]THIOPHEN-3-ONE
(4-R)(2E,5E)-2,4,6-Trimethyl-3-hydroxy-2,5,7-octatriene-4-thiolide
(5R)-4-Hydroxy-3,5-dimethyl-5-[(1E)-2-methyl-1,3-butadienyl]-2(5H)-thiophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS054283 [DBID]
AIDS-054283 [DBID]
BRN 4423670 [DBID]
C11165 [DBID]
EU-0100908 [DBID]
T9567_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 319.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.0±6.0 kJ/mol
Flash Point: 146.8±27.9 °C
Index of Refraction: 1.633
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 3.93
ACD/KOC (pH 5.5): 46.96
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 173.2±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-006  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  404.7
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.415 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 :   4.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.521E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -7.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6291
   Biowin2 (Non-Linear Model)     :   0.2619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4590
   Biowin6 (MITI Non-Linear Model):   0.2430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2901
 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):  0.00105 Pa (7.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  0.00258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0932 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.6424 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.26
      Log Koc:  1.261 

 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 = 1.086 (BCF = 12.19)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.747E+006  hours   (7.279E+004 days)
    Half-Life from Model Lake : 1.906E+007  hours   (7.941E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.00423         0.846        1000       
   Water     18.7            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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