ChemSpider 2D Image | C27HY5RFU5 | C22H23NS

C27HY5RFU5

  • Molecular FormulaC22H23NS
  • Average mass333.490 Da
  • Monoisotopic mass333.155121 Da
  • ChemSpider ID19970223

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3E,5S)-3-(Dibenzo[b,e]thiepin-11(6H)-yliden)-8-methyl-8-azabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
(1R,3E,5S)-3-(Dibenzo[b,e]thiepin-11(6H)-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane [ACD/IUPAC Name]
(1R,3E,5S)-3-(Dibenzo[b,e]thiépin-11(6H)-ylidène)-8-méthyl-8-azabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
27574-24-9 [RN]
3-Dibenzo(b,e)thiepin-11(6H)-ylidene-1αH,5αH-tropane
8-Azabicyclo[3.2.1]octane, 3-dibenzo[b,e]thiepin-11(6H)-ylidene-8-methyl-, (1R,3E,5S)- [ACD/Index Name]
C27HY5RFU5
Tropatepina
tropatepine
UNII-C27HY5RFU5

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

3250 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.0±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 4.86
ACD/KOC (pH 5.5): 14.23
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 8.75
ACD/KOC (pH 7.4): 25.62
Polar Surface Area: 29 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 280.2±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  0.1739
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.810E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -7.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3835
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2074  (months      )
   Biowin4 (Primary Survey Model) :   3.0786  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2506
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4903
 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):  9.67E-005 Pa (7.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.031 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.529 
       Mackay model           :  0.713 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9684 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.39E+006
      Log Koc:  6.530 

 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 = 3.402 (BCF = 2521)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+006  hours   (6.086E+004 days)
    Half-Life from Model Lake : 1.593E+007  hours   (6.639E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.000434        0.0254       1000       
   Water     6.48            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  39.7            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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