Found 109 results

Search term: MF = 'C_{21}H_{18}O_{3}S'
ChemSpider 2D Image | 3-(1-Benzofuran-2-yl)-6-ethyl-7-methoxy-2-methyl-4H-chromene-4-thione | C21H18O3S

3-(1-Benzofuran-2-yl)-6-ethyl-7-methoxy-2-methyl-4H-chromene-4-thione

  • Molecular FormulaC21H18O3S
  • Average mass350.431 Da
  • Monoisotopic mass350.097656 Da
  • ChemSpider ID1411309

More details:

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

3-(1-Benzofuran-2-yl)-6-ethyl-7-methoxy-2-methyl-4H-chromen-4-thion [German] [ACD/IUPAC Name]
3-(1-Benzofuran-2-yl)-6-ethyl-7-methoxy-2-methyl-4H-chromene-4-thione [ACD/IUPAC Name]
3-(1-Benzofuran-2-yl)-6-éthyl-7-méthoxy-2-méthyl-4H-chromène-4-thione [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-thione, 3-(2-benzofuranyl)-6-ethyl-7-methoxy-2-methyl- [ACD/Index Name]
3-(1-benzofuran-2-yl)-6-ethyl-7-methoxy-2-methylchromene-4-thione
75960-79-1 [RN]
AC1LXNS3
AGN-PC-0K994E
MCULE-6476750584
MolPort-002-509-446
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02154256 [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: 485.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 247.6±31.5 °C
    Index of Refraction: 1.677
    Molar Refractivity: 101.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9717.36
    ACD/KOC (pH 5.5): 24881.49
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9717.36
    ACD/KOC (pH 7.4): 24881.49
    Polar Surface Area: 64 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 270.7±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-008 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):  0.05975
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -4.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8992
   Biowin2 (Non-Linear Model)     :   0.9571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2337  (months      )
   Biowin4 (Primary Survey Model) :   3.4279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0631
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1636
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 10.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  0.00964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.1347 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.185 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.249992 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.788E+004
      Log Koc:  4.680 

 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 = 3.820 (BCF = 6607)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2374  hours   (98.93 days)
    Half-Life from Model Lake : 2.606E+004  hours   (1086 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.00348         0.261        1000       
   Water     3.5             1.44e+003    1000       
   Soil      39.4            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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