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Search term: MF = 'C_{21}H_{19}NS'
ChemSpider 2D Image | 10-Benzyl-2-thia-10-azatricyclo[9.3.1.1~4,8~]hexadeca-1(15),4(16),5,7,11,13-hexaene | C21H19NS

10-Benzyl-2-thia-10-azatricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene

  • Molecular FormulaC21H19NS
  • Average mass317.447 Da
  • Monoisotopic mass317.123810 Da
  • ChemSpider ID8790803

More details:

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

10-Benzyl-2-thia-10-azatricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaen [German] [ACD/IUPAC Name]
10-Benzyl-2-thia-10-azatricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene [ACD/IUPAC Name]
10-Benzyl-2-thia-10-azatricyclo[9.3.1.14,8]hexadéca-1(15),4(16),5,7,11,13-hexaène [French] [ACD/IUPAC Name]
2-Thia-10-azatricyclo[9.3.1.14,8]hexadeca-1(15),4,6,8(16),11,13-hexaene, 10-(phenylmethyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.2±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5421.94
ACD/KOC (pH 5.5): 16367.96
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5443.92
ACD/KOC (pH 7.4): 16434.30
Polar Surface Area: 29 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 270.4±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-008  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  0.007891
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -6.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5192
   Biowin2 (Non-Linear Model)     :   0.1275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3774
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2832
 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):  0.000106 Pa (7.95E-007 mm Hg)
  Log Koa (Koawin est  ): 12.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  0.681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.6576 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.377E+005
      Log Koc:  5.641 

 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 = 3.790 (BCF = 6162)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+005  hours   (7293 days)
    Half-Life from Model Lake :  1.91E+006  hours   (7.956E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.0166          1.14         1000       
   Water     4.63            900          1000       
   Soil      42.4            1.8e+003     1000       
   Sediment  52.9            8.1e+003     0          
     Persistence Time: 2.48e+003 hr

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