Found 376 results

Search term: MF = 'C_{22}H_{17}NO_{3}S'
ChemSpider 2D Image | 3-Phenyl-9-(2-thienylmethyl)-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one | C22H17NO3S

3-Phenyl-9-(2-thienylmethyl)-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one

  • Molecular FormulaC22H17NO3S
  • Average mass375.440 Da
  • Monoisotopic mass375.092926 Da
  • ChemSpider ID17474623

More details:

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

3-Phenyl-9-(2-thienylmethyl)-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-on [German] [ACD/IUPAC Name]
3-Phenyl-9-(2-thienylmethyl)-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one [ACD/IUPAC Name]
3-Phényl-9-(2-thiénylméthyl)-9,10-dihydro-4H,8H-chroméno[8,7-e][1,3]oxazin-4-one [French] [ACD/IUPAC Name]
4H,8H-Pyrano[2,3-f][1,3]benzoxazin-4-one, 9,10-dihydro-3-phenyl-9-(2-thienylmethyl)- [ACD/Index Name]
3-phenyl-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
3-phenyl-9-(thiophen-2-ylmethyl)-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one
3-phenyl-9-(thiophen-2-ylmethyl)-9,10-dihydrochromeno[8,7-e][1,3]oxazin-4(8H)-one
3-phenyl-9-[(thiophen-2-yl)methyl]-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one
7-Phenyl-3-thiophen-2-ylmethyl-3,4-dihydro-2H-1,5-dioxa-3-aza-phenanthren-8-one
929860-03-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 558.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.4±30.1 °C
    Index of Refraction: 1.682
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 548.68
    ACD/KOC (pH 5.5): 3142.15
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 571.90
    ACD/KOC (pH 7.4): 3275.11
    Polar Surface Area: 67 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 276.0±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-011  (Modified Grain method)
    Subcooled liquid VP: 8.93E-009 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):  3.406
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30189 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -10.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7623
   Biowin2 (Non-Linear Model)     :   0.7854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9980  (months      )
   Biowin4 (Primary Survey Model) :   3.1550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0153
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2190
 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):  1.19E-006 Pa (8.93E-009 mm Hg)
  Log Koa (Koawin est  ): 15.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.7732 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.997 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.094E+004
      Log Koc:  4.785 

 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 = 2.169 (BCF = 147.4)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.337E+009  hours   (1.39E+008 days)
    Half-Life from Model Lake :  3.64E+010  hours   (1.517E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.000201        0.552        1000       
   Water     6.85            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  14.1            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

    Click to predict properties on the Chemicalize site


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