ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-1-(2-furyl)-3-[(2-hydroxyethyl)sulfanyl]-1-propanone | C17H20O5S

3-(3,4-Dimethoxyphenyl)-1-(2-furyl)-3-[(2-hydroxyethyl)sulfanyl]-1-propanone

  • Molecular FormulaC17H20O5S
  • Average mass336.403 Da
  • Monoisotopic mass336.103149 Da
  • ChemSpider ID2676962

More details:

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

1-Propanone, 3-(3,4-dimethoxyphenyl)-1-(2-furanyl)-3-[(2-hydroxyethyl)thio]- [ACD/Index Name]
3-(3,4-Dimethoxyphenyl)-1-(2-furyl)-3-[(2-hydroxyethyl)sulfanyl]-1-propanon [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-1-(2-furyl)-3-[(2-hydroxyethyl)sulfanyl]-1-propanone [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-1-(2-furyl)-3-[(2-hydroxyéthyl)sulfanyl]-1-propanone [French] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-1-(2-furyl)-3-[(2-hydroxyethyl)sulfanyl]propan-1-one
112632-96-9 [RN]
3-(3,4-dimethoxyphenyl)-1-(2-furyl)-3-(2-hydroxyethylthio)propan-1-one
3-(3,4-DIMETHOXYPHENYL)-1-(FURAN-2-YL)-3-(2-HYDROXYETHYLSULFANYL)PROPAN-1-ONE
3-(3,4-Dimethoxy-phenyl)-1-furan-2-yl-3-(2-hydroxy-ethylsulfanyl)-propan-1-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 268.3±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.21
ACD/KOC (pH 5.5): 445.35
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.21
ACD/KOC (pH 7.4): 445.35
Polar Surface Area: 94 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 274.2±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-010  (Modified Grain method)
    Subcooled liquid VP: 6.89E-009 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):  275.5
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.972E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -13.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0168
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5693
   Biowin6 (MITI Non-Linear Model):   0.4031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3123
 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):  9.19E-007 Pa (6.89E-009 mm Hg)
  Log Koa (Koawin est  ): 14.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.4073 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  331
      Log Koc:  2.520 

 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 = -0.897 (BCF = 0.1267)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.652E+011  hours   (2.355E+010 days)
    Half-Life from Model Lake : 6.166E+012  hours   (2.569E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       3.19e-006       1.63         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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