Found 1 result

Search term: IFMXYYSVEWOADI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(4-Bromo-phenyl)-5,6,7,8-tetrahydro-3-oxa-9-thia-1-aza-fluoren-4-one | C16H12BrNO2S

2-(4-Bromo-phenyl)-5,6,7,8-tetrahydro-3-oxa-9-thia-1-aza-fluoren-4-one

  • Molecular FormulaC16H12BrNO2S
  • Average mass362.241 Da
  • Monoisotopic mass360.977203 Da
  • ChemSpider ID1551819

More details:

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

2-(4-Bromo-phenyl)-5,6,7,8-tetrahydro-3-oxa-9-thia-1-aza-fluoren-4-one
2-(4-Bromophenyl)-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one [ACD/IUPAC Name]
2-(4-Bromophényl)-5,6,7,8-tétrahydro-4H-[1]benzothiéno[2,3-d][1,3]oxazin-4-one [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-on [German] [ACD/IUPAC Name]
4H-[1]Benzothieno[2,3-d][1,3]oxazin-4-one, 2-(4-bromophenyl)-5,6,7,8-tetrahydro- [ACD/Index Name]
2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
2-(4-bromophenyl)-5,6,7,8-tetrahydro-4H-benzo[4,5]thieno[2,3-d][1,3]oxazin-4-one
2-(4-bromophenyl)-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]1,3-oxazin-4-one
271778-09-7 [RN]
5-(4-bromophenyl)-4-oxa-8-thia-6-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
More...

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

A2018/0084686 [DBID]
AE-848/34540052 [DBID]
BAS 00565286 [DBID]
ChemDiv1_004485 [DBID]
ZINC02496758 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 497.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.7±28.7 °C
    Index of Refraction: 1.756
    Molar Refractivity: 86.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3266.71
    ACD/KOC (pH 5.5): 11402.34
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3266.76
    ACD/KOC (pH 7.4): 11402.49
    Polar Surface Area: 67 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 211.7±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.6653
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -3.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.5662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2568
   Biowin6 (MITI Non-Linear Model):   0.0720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1462
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 8.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  3.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.00286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.7963 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.569 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.064E+004
      Log Koc:  4.315 

 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 = 2.812 (BCF = 648.2)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      184.9  hours   (7.705 days)
    Half-Life from Model Lake :       2177  hours   (90.7 days)

 Removal In Wastewater Treatment:
    Total removal:              59.23  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.55  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0254          0.64         1000       
   Water     14.4            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement