ChemSpider 2D Image | (13R,16S)-12,12,16-Trimethyl-10,19,22-triazahexacyclo[13.5.2.0~1,13~.0~3,11~.0~4,9~.0~15,19~]docosa-3(11),4,6,8-tetraen-21-one | C22H27N3O

(13R,16S)-12,12,16-Trimethyl-10,19,22-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-21-one

  • Molecular FormulaC22H27N3O
  • Average mass349.469 Da
  • Monoisotopic mass349.215424 Da
  • ChemSpider ID170565

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(13R,16S)-12,12,16-Trimethyl-10,19,22-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-21-on [German] [ACD/IUPAC Name]
(13R,16S)-12,12,16-Trimethyl-10,19,22-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-21-one [ACD/IUPAC Name]
(13R,16S)-12,12,16-Triméthyl-10,19,22-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tétraén-21-one [French] [ACD/IUPAC Name]
5H,6H-13a,5a-(Iminomethano)-1H-indolizino[7,6-b]carbazol-15-one, 2,3,11,12,12a,13-hexahydro-1,12,12-trimethyl-, (1S,12aR)- [ACD/Index Name]
148717-88-8 [RN]
1H,5H-5a,12b-(Iminoethano)pyrrolizino(1,2-b)carbazol-14-one, 2,3,6,11,12,12a-hexahydro-1,12,12-trimethyl-, (1R-(1α,5aβ,12aβ,12bβ))-
5H,6H-5A,13A-(IMINOMETHANO)-1H-INDOLIZINO[7,6-B]CARBAZOL-14-ONE,2,3,11,12,12A,13-HEXAHYDRO-1,12,12-TRIMETHYL-, (1S,5AR,12AR,13AS)-

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

VM 55599 [DBID]
VM-55599 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 307.9±30.1 °C
Index of Refraction: 1.684
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 16.81
ACD/KOC (pH 5.5): 132.50
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 164.87
ACD/KOC (pH 7.4): 1299.58
Polar Surface Area: 48 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 270.0±5.0 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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-011  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  3.24
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.853E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -12.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0889
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4066  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7321  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0007
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9527
 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):  4.25E-007 Pa (3.19E-009 mm Hg)
  Log Koa (Koawin est  ): 15.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05 
       Octanol/air (Koa) model:  2.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.0008 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.313 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.941E+005
      Log Koc:  5.900 

 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 = 2.262 (BCF = 182.6)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.313E+010  hours   (2.214E+009 days)
    Half-Life from Model Lake : 5.796E+011  hours   (2.415E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       1.49e-005       0.944        1000       
   Water     4.22            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.21            3.89e+004    0          
     Persistence Time: 7.97e+003 hr

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