ChemSpider 2D Image | Tetraponerine 3 | C14H26N2

Tetraponerine 3

  • Molecular FormulaC14H26N2
  • Average mass222.370 Da
  • Monoisotopic mass222.209595 Da
  • ChemSpider ID9043180
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(5R,6aR,11aS)-5-Propyldecahydro-5H-pyrido[1,2-c]pyrrolo[1,2-a]pyrimidin [German] [ACD/IUPAC Name]
(5R,6aR,11aS)-5-Propyldecahydro-5H-pyrido[1,2-c]pyrrolo[1,2-a]pyrimidine [ACD/IUPAC Name]
(5R,6aR,11aS)-5-Propyldécahydro-5H-pyrido[1,2-c]pyrrolo[1,2-a]pyrimidine [French] [ACD/IUPAC Name]
5H-Pyrido[1,2-c]pyrrolo[1,2-a]pyrimidine, decahydro-5-propyl-, (5R,6aR,11aS)- [ACD/Index Name]
Tetraponerine 3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 289.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 118.8±6.3 °C
Index of Refraction: 1.540
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.15
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 41.14
ACD/KOC (pH 7.4): 314.11
Polar Surface Area: 6 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 40.0±5.0 dyne/cm
Molar Volume: 218.2±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000662  (Modified Grain method)
    Subcooled liquid VP: 0.00243 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):  756.6
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7895.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.560E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -3.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2312
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1981  (months      )
   Biowin4 (Primary Survey Model) :   2.9509  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1753
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1830
 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):  0.324 Pa (0.00243 mm Hg)
  Log Koa (Koawin est  ): 6.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-006 
       Octanol/air (Koa) model:  1.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000334 
       Mackay model           :  0.00074 
       Octanol/air (Koa) model:  9.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.3882 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+004
      Log Koc:  4.078 

 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 = 1.692 (BCF = 49.24)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      140.3  hours   (5.847 days)
    Half-Life from Model Lake :       1656  hours   (69 days)

 Removal In Wastewater Treatment:
    Total removal:               7.06  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.60  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0382          1.13         1000       
   Water     15.5            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  0.505           1.3e+004     0          
     Persistence Time: 1.49e+003 hr




                    

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