ChemSpider 2D Image | 2-(2-Furan-2-yl-vinyl)-5,6,7,8-tetrahydro-3-oxa-9-thia-1-aza-fluoren-4-one | C16H13NO3S

2-(2-Furan-2-yl-vinyl)-5,6,7,8-tetrahydro-3-oxa-9-thia-1-aza-fluoren-4-one

  • Molecular FormulaC16H13NO3S
  • Average mass299.344 Da
  • Monoisotopic mass299.061615 Da
  • ChemSpider ID4661448

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2-Furan-2-yl-vinyl)-5,6,7,8-tetrahydro-3-oxa-9-thia-1-aza-fluoren-4-one
2-[(E)-2-(2-Furyl)vinyl]-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-on [German] [ACD/IUPAC Name]
2-[(E)-2-(2-Furyl)vinyl]-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one [ACD/IUPAC Name]
2-[(E)-2-(2-Furyl)vinyl]-5,6,7,8-tétrahydro-4H-[1]benzothiéno[2,3-d][1,3]oxazin-4-one [French] [ACD/IUPAC Name]
4H-[1]Benzothieno[2,3-d][1,3]oxazin-4-one, 2-[(E)-2-(2-furanyl)ethenyl]-5,6,7,8-tetrahydro- [ACD/Index Name]
2-((1E)-2-(2-furyl)vinyl)-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]1,3-oxazin-4-one
2-[(E)-2-(furan-2-yl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one

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

AE-848/12505075 [DBID]
BAS 06104562 [DBID]
ZINC04134860 [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: 505.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.4±32.9 °C
Index of Refraction: 1.713
Molar Refractivity: 80.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1224.05
ACD/KOC (pH 5.5): 5647.16
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1224.21
ACD/KOC (pH 7.4): 5647.89
Polar Surface Area: 80 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 205.6±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  5.101
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.513E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -5.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8886
   Biowin2 (Non-Linear Model)     :   0.9819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1304
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0910
 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):  5.25E-005 Pa (3.94E-007 mm Hg)
  Log Koa (Koawin est  ): 9.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.000695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.0527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1560 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 123.7560 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.105 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.037 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.257E+004
      Log Koc:  4.796 

 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 = 2.352 (BCF = 225.1)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+004  hours   (536.4 days)
    Half-Life from Model Lake : 1.406E+005  hours   (5858 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0761          2.04         1000       
   Water     16.4            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  3.52            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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