ChemSpider 2D Image | (20aR)-Docosahydro-1H-pyrido[1,2-j][1,5,10]triazacyclodocosin-10(11H)-one | C23H45N3O

(20aR)-Docosahydro-1H-pyrido[1,2-j][1,5,10]triazacyclodocosin-10(11H)-one

  • Molecular FormulaC23H45N3O
  • Average mass379.623 Da
  • Monoisotopic mass379.356262 Da
  • ChemSpider ID167474

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(20aR)-Docosahydro-1H-pyrido[1,2-j][1,5,10]triazacyclodocosin-10(11H)-on [German] [ACD/IUPAC Name]
(20aR)-Docosahydro-1H-pyrido[1,2-j][1,5,10]triazacyclodocosin-10(11H)-one [ACD/IUPAC Name]
(20aR)-Docosahydro-1H-pyrido[1,2-j][1,5,10]triazacyclodocosin-10(11H)-one [French] [ACD/IUPAC Name]
1H-Pyrido[1,2-j][1,5,10]triazacyclodocosin-10(11H)-one, docosahydro-, (20aR)- [ACD/Index Name]
1H-Pyrido[1,2-j][1,5,10]triazacyclodocosin-10(11H)-one, docosahydro-, (R)-
()-isooncinotine
1H-Pyrido(1,2-j)(1,5,10)triazacyclodocosin-10(11H)-one, docosahydro-, (R)-
1H-PYRIDO[1,2-J][1,5,10]TRIAZACYCLODOCOSIN-10(11H)-ONE, DOCOSAHYDRO-,(R)-
21008-80-0 [RN]
Isooncinotine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 556.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.4±25.9 °C
Index of Refraction: 1.509
Molar Refractivity: 115.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.05
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.18
Polar Surface Area: 44 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 387.6±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.0737
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.049E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -11.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7255
   Biowin2 (Non-Linear Model)     :   0.3092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0757  (months      )
   Biowin4 (Primary Survey Model) :   3.2607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0845
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1102
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 17.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  3.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.3667 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.482E+006
      Log Koc:  6.171 

 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 = 3.578 (BCF = 3780)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.726E+010  hours   (7.191E+008 days)
    Half-Life from Model Lake : 1.883E+011  hours   (7.845E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.00015         1.1          1000       
   Water     3.82            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  36.6            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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