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Search term: MF = 'C_{27}H_{19}NO_{2}S'
ChemSpider 2D Image | 3,3,3'-Triphenyl-3H-spiro[2-benzofuran-1,5'-[1,4,2]oxathiazole] | C27H19NO2S

3,3,3'-Triphenyl-3H-spiro[2-benzofuran-1,5'-[1,4,2]oxathiazole]

  • Molecular FormulaC27H19NO2S
  • Average mass421.510 Da
  • Monoisotopic mass421.113647 Da
  • ChemSpider ID17948436

More details:

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

3,3,3'-Triphenyl-3H-spiro[2-benzofuran-1,5'-[1,4,2]oxathiazole] [ACD/IUPAC Name]
Spiro[isobenzofuran-1(3H),5'-[1,4,2]oxathiazole], 3,3,3'-triphenyl- [ACD/Index Name]
1,1,12-triphenylspiro[1,3-dihydroisobenzofuran-3,5'-1,4,2-oxathiazoline]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 296.4±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 126.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.11
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29428.53
ACD/KOC (pH 5.5): 54995.77
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29428.53
ACD/KOC (pH 7.4): 54995.77
Polar Surface Area: 56 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 338.8±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.001178
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9231e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.336E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -10.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2159
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9008  (months      )
   Biowin4 (Primary Survey Model) :   2.9376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2490
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2483
 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):  2.24E-007 Pa (1.68E-009 mm Hg)
  Log Koa (Koawin est  ): 17.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.4 
       Octanol/air (Koa) model:  1.47E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7408 E-12 cm3/molecule-sec
      Half-Life =     0.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.191E+007
      Log Koc:  7.504 

 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 = 4.324 (BCF = 2.108e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+009  hours   (5.474E+007 days)
    Half-Life from Model Lake : 1.433E+010  hours   (5.971E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00162         13           1000       
   Water     1.22            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.16e+003 hr

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