ChemSpider 2D Image | 5-Phenylsulfanyl-anthra[1,9-cd]isoxazol-6-one | C20H11NO2S

5-Phenylsulfanyl-anthra[1,9-cd]isoxazol-6-one

  • Molecular FormulaC20H11NO2S
  • Average mass329.372 Da
  • Monoisotopic mass329.051056 Da
  • ChemSpider ID1555082

More details:






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

5-(Phenylsulfanyl)-6H-anthra[1,9-cd][1,2]oxazol-6-on [German] [ACD/IUPAC Name]
5-(Phenylsulfanyl)-6H-anthra[1,9-cd][1,2]oxazol-6-one [ACD/IUPAC Name]
5-(Phénylsulfanyl)-6H-anthra[1,9-cd][1,2]oxazol-6-one [French] [ACD/IUPAC Name]
5-Phenylsulfanyl-anthra[1,9-cd]isoxazol-6-one
6H-Anthra[1,9-cd]isoxazol-6-one, 5-(phenylthio)- [ACD/Index Name]
153799-01-0 [RN]
5-(phenylthio)-6H-anthra[1,9-cd]isoxazol-6-one
AC1M16O3
AGN-PC-0KBQ2X
c20h11no2s
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01121568 [DBID]
BIM-0020734.P001 [DBID]
CBMicro_020628 [DBID]
CDS1_002750 [DBID]
ChemDiv1_019006 [DBID]
DivK1c_003790 [DBID]
EU-0000297 [DBID]
ZINC02588648 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 545.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.0±26.8 °C
Index of Refraction: 1.779
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1578.68
ACD/KOC (pH 5.5): 6775.42
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1578.68
ACD/KOC (pH 7.4): 6775.42
Polar Surface Area: 68 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 77.2±5.0 dyne/cm
Molar Volume: 225.9±5.0 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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-008 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):  0.01111
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.139E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -9.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7257
   Biowin2 (Non-Linear Model)     :   0.4201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0596
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3874
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 15.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0255 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.614E+005
      Log Koc:  5.664 

 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 = 2.752 (BCF = 564.6)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.624E+008  hours   (1.093E+007 days)
    Half-Life from Model Lake : 2.862E+009  hours   (1.193E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.00126         9.16         1000       
   Water     5.09            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  37.1            8.1e+003     0          
     Persistence Time: 2.83e+003 hr




                    

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