ChemSpider 2D Image | [(1S,9S,10S,11S,12S,17S)-12-Ethyl-14-oxido-8,14-diazapentacyclo[9.5.2.0~1,9~.0~2,7~.0~14,17~]octadeca-2,4,6-trien-10-yl]methanol | C19H26N2O2

[(1S,9S,10S,11S,12S,17S)-12-Ethyl-14-oxido-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol

  • Molecular FormulaC19H26N2O2
  • Average mass314.422 Da
  • Monoisotopic mass314.199432 Da
  • ChemSpider ID9209558
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

[(1S,9S,10S,11S,12S,17S)-12-Ethyl-14-oxido-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol [German] [ACD/IUPAC Name]
[(1S,9S,10S,11S,12S,17S)-12-Ethyl-14-oxido-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol [ACD/IUPAC Name]
[(1S,9S,10S,11S,12S,17S)-12-Éthyl-14-oxydo-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadéca-2,4,6-trién-10-yl]méthanol [French] [ACD/IUPAC Name]
3,5-Ethano-1H-pyrrolo[2,3-d]carbazole-6-methanol, 12-ethyl-2,3,3a,4,5,6,6a,7-octahydro-, 3-oxide, (3aS,5S,6S,6aS,11bS,12S)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.17
ACD/KOC (pH 5.5): 54.64
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.10
ACD/KOC (pH 7.4): 78.18
Polar Surface Area: 49 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-017  (Modified Grain method)
    Subcooled liquid VP: 9.29E-015 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):  1.949e+004
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.280E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -21.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3384
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1088
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7730
 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):  1.24E-012 Pa (9.29E-015 mm Hg)
  Log Koa (Koawin est  ): 21.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+006 
       Octanol/air (Koa) model:  6.5E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2602 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1133
      Log Koc:  3.054 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.464E+020  hours   (1.027E+019 days)
    Half-Life from Model Lake : 2.688E+021  hours   (1.12E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.05e-008       2.1          1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr




                    

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