ChemSpider 2D Image | 2-Ethyl-5-hydroxy-4-methyl-2-(2-methyl-1,3-butadien-1-yl)-3(2H)-thiophenone | C12H16O2S

2-Ethyl-5-hydroxy-4-methyl-2-(2-methyl-1,3-butadien-1-yl)-3(2H)-thiophenone

  • Molecular FormulaC12H16O2S
  • Average mass224.319 Da
  • Monoisotopic mass224.087097 Da
  • ChemSpider ID111502

More details:

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

2-Ethyl-5-hydroxy-4-methyl-2-(2-methyl-1,3-butadien-1-yl)-3(2H)-thiophenon [German] [ACD/IUPAC Name]
2-Ethyl-5-hydroxy-4-methyl-2-(2-methyl-1,3-butadien-1-yl)-3(2H)-thiophenone [ACD/IUPAC Name]
2-Éthyl-5-hydroxy-4-méthyl-2-(2-méthyl-1,3-butadién-1-yl)-3(2H)-thiophénone [French] [ACD/IUPAC Name]
3(2H)-Thiophenone, 2-ethyl-5-hydroxy-4-methyl-2-(2-methyl-1,3-butadien-1-yl)- [ACD/Index Name]
2(5H)-Thiophenone, 5-ethyl-4-hydroxy-3-methyl-5-(2-methyl-1,3-butadienyl)-
834-B1
95261-51-1 [RN]
Antibiotic 834-B1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 334.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.9±6.0 kJ/mol
Flash Point: 156.0±27.9 °C
Index of Refraction: 1.614
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 6.61
ACD/KOC (pH 5.5): 68.12
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.17
Polar Surface Area: 63 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 190.7±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-007  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  129.9
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.431 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 :   6.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.520E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -7.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6224
   Biowin2 (Non-Linear Model)     :   0.2253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4667
   Biowin6 (MITI Non-Linear Model):   0.2475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2641
 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):  0.000488 Pa (3.66E-006 mm Hg)
  Log Koa (Koawin est  ): 10.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00615 
       Octanol/air (Koa) model:  0.006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.182 
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  0.324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.9219 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 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): 0.256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.27
      Log Koc:  1.560 

 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 = 1.464 (BCF = 29.11)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+006  hours   (5.656E+004 days)
    Half-Life from Model Lake : 1.481E+007  hours   (6.17E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00544         0.837        1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.221           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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