ChemSpider 2D Image | 4-Methyl-7-[2-(phenylsulfanyl)ethoxy]-2H-chromen-2-one | C18H16O3S

4-Methyl-7-[2-(phenylsulfanyl)ethoxy]-2H-chromen-2-one

  • Molecular FormulaC18H16O3S
  • Average mass312.383 Da
  • Monoisotopic mass312.082001 Da
  • ChemSpider ID1456690

More details:

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

2H-1-Benzopyran-2-one, 4-methyl-7-[2-(phenylthio)ethoxy]- [ACD/Index Name]
4-Methyl-7-[2-(phenylsulfanyl)ethoxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Methyl-7-[2-(phenylsulfanyl)ethoxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Méthyl-7-[2-(phénylsulfanyl)éthoxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
158718-08-2 [RN]
4-methyl-7-(2-(phenylthio)ethoxy)-2H-chromen-2-one
4-methyl-7-(2-phenylsulfanylethoxy)chromen-2-one
4-Methyl-7-(2-phenylsulfanyl-ethoxy)-chromen-2-one
4-METHYL-7-[2-(PHENYLSULFANYL)ETHOXY]CHROMEN-2-ONE
4-methyl-7-[2-(phenylthio)ethoxy]-2H-chromen-2-one

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

ZINC02261576 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 506.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 259.3±18.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 88.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1336.78
    ACD/KOC (pH 5.5): 6014.96
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1336.78
    ACD/KOC (pH 7.4): 6014.96
    Polar Surface Area: 61 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 54.7±5.0 dyne/cm
    Molar Volume: 245.3±5.0 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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-009  (Modified Grain method)
    Subcooled liquid VP: 3.29E-007 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):  26.43
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3544 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -5.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5537
   Biowin2 (Non-Linear Model)     :   0.7354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2931
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1700
 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):  4.39E-005 Pa (3.29E-007 mm Hg)
  Log Koa (Koawin est  ): 8.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  6.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.712 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.00519 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.9292 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.028 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3415
      Log Koc:  3.533 

 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 = 1.639 (BCF = 43.57)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+004  hours   (427 days)
    Half-Life from Model Lake : 1.119E+005  hours   (4664 days)

 Removal In Wastewater Treatment:
    Total removal:               6.05  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0311          0.69         1000       
   Water     19.2            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.478           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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