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Search term: MF = 'C_{16}H_{13}NO_{2}S'
ChemSpider 2D Image | 2-Phenyl-5,6,7,8-tetrahydro-3-oxa-9-thia-1-aza-fluoren-4-one | C16H13NO2S

2-Phenyl-5,6,7,8-tetrahydro-3-oxa-9-thia-1-aza-fluoren-4-one

  • Molecular FormulaC16H13NO2S
  • Average mass283.345 Da
  • Monoisotopic mass283.066711 Da
  • ChemSpider ID605390

More details:

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

2-Phenyl-5,6,7,8-tetrahydro-3-oxa-9-thia-1-aza-fluoren-4-one
2-Phenyl-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-on [German] [ACD/IUPAC Name]
2-Phenyl-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one [ACD/IUPAC Name]
2-Phényl-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, 5,6,7,8-tetrahydro-2-phenyl- [ACD/Index Name]
2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
2-phenyl-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]1,3-oxazin-4-one
2-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-4-one
4H-[1]Benzothieno[2,3-d][1,3]oxazin-4-one,5,6,7,8-tetrahydro-2-phenyl-
5,6,7,8-Tetrahydro-2-phenyl-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1779/0075451 [DBID]
AG-690/11629159 [DBID]
BAS 00245469 [DBID]
BIM-0009216.P001 [DBID]
CBMicro_009144 [DBID]
ChemDiv1_000354 [DBID]
MLS000532098 [DBID]
SMR000137039 [DBID]
ZINC00068444 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 462.6±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.6±25.7 °C
    Index of Refraction: 1.727
    Molar Refractivity: 79.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1021.76
    ACD/KOC (pH 5.5): 4962.37
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1021.77
    ACD/KOC (pH 7.4): 4962.44
    Polar Surface Area: 67 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 199.1±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  8.264
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.414E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0243
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1821
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2654
 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):  7.67E-005 Pa (5.75E-007 mm Hg)
  Log Koa (Koawin est  ): 9.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0391 
       Octanol/air (Koa) model:  0.000376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.758 
       Octanol/air (Koa) model:  0.0292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9754 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.672 (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 = 2.247 (BCF = 176.5)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9127  hours   (380.3 days)
    Half-Life from Model Lake : 9.971E+004  hours   (4155 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  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       0.24            9.88         1000       
   Water     15.1            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  2.39            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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