ChemSpider 2D Image | 7-Methoxy-2-methyl-2,3-dihydro-4H-thiochromen-4-one | C11H12O2S

7-Methoxy-2-methyl-2,3-dihydro-4H-thiochromen-4-one

  • Molecular FormulaC11H12O2S
  • Average mass208.277 Da
  • Monoisotopic mass208.055801 Da
  • ChemSpider ID2667120

More details:

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

4H-1-Benzothiopyran-4-one, 2,3-dihydro-7-methoxy-2-methyl- [ACD/Index Name]
7-Methoxy-2-methyl-2,3-dihydro-4H-thiochromen-4-on [German] [ACD/IUPAC Name]
7-Methoxy-2-methyl-2,3-dihydro-4H-thiochromen-4-one [ACD/IUPAC Name]
7-Méthoxy-2-méthyl-2,3-dihydro-4H-thiochromén-4-one [French] [ACD/IUPAC Name]
(2S)-7-methoxy-2-methyl-2,3-dihydrothiochromen-4-one
31248-69-8 [RN]
7-methoxy-2-methyl-2,3-dihydrothiochromen-4-one
AC1MQ9V6
AGN-PC-0JWZO0
CHEMBL1462436
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-801/41077282 [DBID]
MLS000539197 [DBID]
SMR000161413 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 355.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 175.6±15.9 °C
    Index of Refraction: 1.573
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 82.49
    ACD/KOC (pH 5.5): 819.15
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 82.49
    ACD/KOC (pH 7.4): 819.15
    Polar Surface Area: 52 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 176.2±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000108  (Modified Grain method)
    Subcooled liquid VP: 0.000576 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):  212
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -6.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7871
   Biowin2 (Non-Linear Model)     :   0.8637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4631
   Biowin6 (MITI Non-Linear Model):   0.3048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0962
 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):  0.0768 Pa (0.000576 mm Hg)
  Log Koa (Koawin est  ): 9.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-005 
       Octanol/air (Koa) model:  0.000277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00312 
       Octanol/air (Koa) model:  0.0217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.2538 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198
      Log Koc:  2.297 

 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 = 0.509 (BCF = 3.225)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.535E+004  hours   (3556 days)
    Half-Life from Model Lake : 9.312E+005  hours   (3.88E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0361          1.37         1000       
   Water     18.5            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.205           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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