ChemSpider 2D Image | (9R,13S)-11-Phenyl-14-thia-11-azatetracyclo[6.5.1.0~2,7~.0~9,13~]tetradeca-2,4,6-triene-10,12-dione | C18H13NO2S

(9R,13S)-11-Phenyl-14-thia-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

  • Molecular FormulaC18H13NO2S
  • Average mass307.366 Da
  • Monoisotopic mass307.066711 Da
  • ChemSpider ID322436

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(9R,13S)-11-Phenyl-14-thia-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-10,12-dion [German] [ACD/IUPAC Name]
(9R,13S)-11-Phenyl-14-thia-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione [ACD/IUPAC Name]
(9R,13S)-11-Phényl-14-thia-11-azatétracyclo[6.5.1.02,7.09,13]tétradéca-2,4,6-triène-10,12-dione [French] [ACD/IUPAC Name]
4,9-Epithio-1H-benz[f]isoindole-1,3(2H)-dione, 3a,4,9,9a-tetrahydro-2-phenyl-, (3aR,9aS)- [ACD/Index Name]

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

NCI60_009012 [DBID]
NSC628004 [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: 584.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.3±30.1 °C
Index of Refraction: 1.710
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 486.56
ACD/KOC (pH 5.5): 2917.80
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 486.56
ACD/KOC (pH 7.4): 2917.80
Polar Surface Area: 63 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 217.0±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-011  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  442.7
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.559E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -9.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7293
   Biowin2 (Non-Linear Model)     :   0.6090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1229
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3405
 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):  1.21E-006 Pa (9.06E-009 mm Hg)
  Log Koa (Koawin est  ): 10.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9621 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8934
      Log Koc:  3.951 

 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 = 0.562 (BCF = 3.649)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.259E+007  hours   (1.775E+006 days)
    Half-Life from Model Lake : 4.646E+008  hours   (1.936E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.031           3.34         1000       
   Water     31.2            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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