ChemSpider 2D Image | 2-[(3,4-Dihydro-2H-thiochromen-8-yloxy)methyl]oxirane | C12H14O2S

2-[(3,4-Dihydro-2H-thiochromen-8-yloxy)methyl]oxirane

  • Molecular FormulaC12H14O2S
  • Average mass222.303 Da
  • Monoisotopic mass222.071457 Da
  • ChemSpider ID14269212

More details:

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

2-[(3,4-Dihydro-2H-thiochromen-8-yloxy)methyl]oxiran [German] [ACD/IUPAC Name]
2-[(3,4-Dihydro-2H-thiochromen-8-yloxy)methyl]oxirane [ACD/IUPAC Name]
2-[(3,4-Dihydro-2H-thiochromén-8-yloxy)méthyl]oxirane [French] [ACD/IUPAC Name]
286-859-4 [EINECS]
2H-1-Benzothiopyran, 3,4-dihydro-8-(oxiranylmethoxy)- [ACD/Index Name]
3,4-Dihydro-8-(2-oxiranylmethoxy)-2H-1-benzothiopyran
85392-02-5 [RN]
2-((thiochroman-8-yloxy)methyl)oxirane
2-[(3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-8-YLOXY)METHYL]OXIRANE
3,4-dihydro-8-(oxiranylmethoxy)-2H-1-benzothiopyran

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 368.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 176.5±27.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 62.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.22
    ACD/KOC (pH 5.5): 730.01
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.22
    ACD/KOC (pH 7.4): 730.01
    Polar Surface Area: 47 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 180.0±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)
    Subcooled liquid VP: 0.000614 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):  69.61
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-008  atm-m3/mole
   Group Method:   1.14E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.126E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4809
   Biowin2 (Non-Linear Model)     :   0.3204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3375
   Biowin6 (MITI Non-Linear Model):   0.1929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0542
 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):  0.0819 Pa (0.000614 mm Hg)
  Log Koa (Koawin est  ): 9.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-005 
       Octanol/air (Koa) model:  0.000638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00292 
       Octanol/air (Koa) model:  0.0486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8458 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  465.7
      Log Koc:  2.668 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.791E-004  L/mol-sec
  Ka Half-Life at pH 7:     249.834  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.718 (BCF = 52.25)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.715E+004  hours   (2798 days)
    Half-Life from Model Lake : 7.327E+005  hours   (3.053E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0669          4.95         1000       
   Water     14.5            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.452           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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