ChemSpider 2D Image | 2-Furan-2-yl-6,7,8,9-tetrahydro-5H-3-oxa-10-thia-1-aza-benzo[a]azulen-4-one | C15H13NO3S

2-Furan-2-yl-6,7,8,9-tetrahydro-5H-3-oxa-10-thia-1-aza-benzo[a]azulen-4-one

  • Molecular FormulaC15H13NO3S
  • Average mass287.334 Da
  • Monoisotopic mass287.061615 Da
  • ChemSpider ID705487

More details:

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

2-(2-furanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b][1,3]oxazin-4-one
2-(2-Furyl)-6,7,8,9-tetrahydro-4H,5H-cyclohepta[4,5]thieno[2,3-d][1,3]oxazin-4-on [German] [ACD/IUPAC Name]
2-(2-Furyl)-6,7,8,9-tetrahydro-4H,5H-cyclohepta[4,5]thieno[2,3-d][1,3]oxazin-4-one [ACD/IUPAC Name]
2-(2-Furyl)-6,7,8,9-tétrahydro-4H,5H-cyclohepta[4,5]thiéno[2,3-d][1,3]oxazin-4-one [French] [ACD/IUPAC Name]
2-Furan-2-yl-6,7,8,9-tetrahydro-5H-3-oxa-10-thia-1-aza-benzo[a]azulen-4-one
4H,5H-Cyclohepta[4,5]thieno[2,3-d][1,3]oxazin-4-one, 2-(2-furanyl)-6,7,8,9-tetrahydro- [ACD/Index Name]
2-(furan-2-yl)-6,7,8,9-tetrahydro-4H,5H-cyclohepta[4,5]thieno[2,3-d][1,3]oxazin-4-one
2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b][1,3]oxazin-4-one
301322-10-1 [RN]
AC1LFO7H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/34090092 [DBID]
BAS 00486778 [DBID]
ChemDiv1_007270 [DBID]
ZINC00316036 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 457.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.2±28.7 °C
    Index of Refraction: 1.734
    Molar Refractivity: 76.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 291.78
    ACD/KOC (pH 5.5): 2023.41
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 291.79
    ACD/KOC (pH 7.4): 2023.51
    Polar Surface Area: 80 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 60.0±7.0 dyne/cm
    Molar Volume: 189.5±7.0 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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-008  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  10.31
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.004E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -5.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8943
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1735
   Biowin6 (MITI Non-Linear Model):   0.0757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1180
 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):  0.000117 Pa (8.81E-007 mm Hg)
  Log Koa (Koawin est  ): 8.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.000206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.0162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.3194 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.463E+004
      Log Koc:  4.539 

 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 = 2.140 (BCF = 137.9)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6942  hours   (289.2 days)
    Half-Life from Model Lake : 7.587E+004  hours   (3161 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.088           2.29         1000       
   Water     17              900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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