ChemSpider 2D Image | (2R)-2,4-Diethyl-5-hydroxy-2-[(1E)-2-methyl-1,3-butadien-1-yl]-3(2H)-thiophenone | C13H18O2S

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

  • Molecular FormulaC13H18O2S
  • Average mass238.346 Da
  • Monoisotopic mass238.102753 Da
  • ChemSpider ID4943677

  • 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)-2,4-Diethyl-5-hydroxy-2-[(1E)-2-methyl-1,3-butadien-1-yl]-3(2H)-thiophenon [German] [ACD/IUPAC Name]
(2R)-2,4-Diethyl-5-hydroxy-2-[(1E)-2-methyl-1,3-butadien-1-yl]-3(2H)-thiophenone [ACD/IUPAC Name]
(2R)-2,4-Diéthyl-5-hydroxy-2-[(1E)-2-méthyl-1,3-butadién-1-yl]-3(2H)-thiophénone [French] [ACD/IUPAC Name]
3(2H)-Thiophenone, 2,4-diethyl-5-hydroxy-2-[(1E)-2-methyl-1,3-butadien-1-yl]-, (2R)- [ACD/Index Name]
(R-(E))-3,5-Diethyl-4-hydroxy-5-(2-methyl-1,3-butadienyl)-2(5H)-thiophenone
2(5H)-Thiophenone, 3,5-diethyl-4-hydroxy-5-(2-methyl-1,3-butadienyl)-, (R-(E))-
85263-97-4 [RN]
Antibiotic OM 674
Thiotetromycin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 349.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.8±6.0 kJ/mol
Flash Point: 165.1±27.9 °C
Index of Refraction: 1.598
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 13.23
ACD/KOC (pH 5.5): 111.89
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.93
Polar Surface Area: 63 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 208.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  41.54
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9211 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 :   8.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -7.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6157
   Biowin2 (Non-Linear Model)     :   0.1924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4744
   Biowin6 (MITI Non-Linear Model):   0.2521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2381
 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):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 10.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.8872 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 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): 0.419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.08
      Log Koc:  1.846 

 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 = 1.842 (BCF = 69.54)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+006  hours   (4.395E+004 days)
    Half-Life from Model Lake : 1.151E+007  hours   (4.794E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.00781         0.834        1000       
   Water     13.3            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.603           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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