ChemSpider 2D Image | Ormosanine | C20H35N3

Ormosanine

  • Molecular FormulaC20H35N3
  • Average mass317.512 Da
  • Monoisotopic mass317.283112 Da
  • ChemSpider ID485795

More details:

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

6,13-Methano-2H-dipyrido[1,2-a:3',2'-e]azocine, tetradecahydro-13-(2-piperidinyl)- [ACD/Index Name]
Ormosanin [German] [ACD/IUPAC Name]
Ormosanine [ACD/IUPAC Name]
Ormosanine [French] [ACD/IUPAC Name]
(-)-Ormosanine
18-Epiormosanine
5001-21-8 [RN]
54274-32-7 [RN]
7344-67-4 [RN]
Ormosanine, (18α)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10777 [DBID]
C10779 [DBID]
C10786 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2599 (estimated with error: 174) NIST Spectra mainlib_39064

    • Retention Index (Normal Alkane):

      2457 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 33792802; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Greinwald, R.; Reyes-Chilpa, R.; Ross, J.H.; Witte, L.; Czygan, F.-C., A survey of alkaloids in the genera Harpalyce and Brongniartia (Fabaceae - Brongniartieae), Biochem. Syst. Ecol., 24(7/8), 1996, 749-755.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 404.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 193.7±14.5 °C
Index of Refraction: 1.576
Molar Refractivity: 95.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 27 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 288.6±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-008  (Modified Grain method)
    Subcooled liquid VP: 3.11E-006 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):  72.43
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.116E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5149
   Biowin2 (Non-Linear Model)     :   0.0382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0794  (months      )
   Biowin4 (Primary Survey Model) :   3.0348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1553
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7014
 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):  0.000415 Pa (3.11E-006 mm Hg)
  Log Koa (Koawin est  ): 13.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00723 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.9740 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.704 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.26E+005
      Log Koc:  5.100 

 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 = 2.126 (BCF = 133.7)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.786E+008  hours   (1.994E+007 days)
    Half-Life from Model Lake : 5.221E+009  hours   (2.175E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       1.39e-005       0.924        1000       
   Water     8.93            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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