ChemSpider 2D Image | (6S)-N,N-Dipropyl-5,6,7,8-tetrahydro-6-indolizinamine | C14H24N2

(6S)-N,N-Dipropyl-5,6,7,8-tetrahydro-6-indolizinamine

  • Molecular FormulaC14H24N2
  • Average mass220.354 Da
  • Monoisotopic mass220.193954 Da
  • ChemSpider ID2340568

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-N,N-Dipropyl-5,6,7,8-tetrahydro-6-indolizinamin [German] [ACD/IUPAC Name]
(6S)-N,N-Dipropyl-5,6,7,8-tetrahydro-6-indolizinamine [ACD/IUPAC Name]
(6S)-N,N-Dipropyl-5,6,7,8-tétrahydro-6-indolizinamine [French] [ACD/IUPAC Name]
6-Indolizinamine, 5,6,7,8-tetrahydro-N,N-dipropyl-, (6S)- [ACD/Index Name]
6-Indolizinamine, 5,6,7,8-tetrahydro-N,N-dipropyl-, (S)-
(6S)-N,N-DIPROPYL-5,6,7,8-TETRAHYDROINDOLIZIN-6-AMINE
140848-67-5 [RN]
6-Dip-5,6,7,8-tetind
6-N,N-Dipropylamino-5,6,7,8-tetrahydroindolizine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 332.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 154.9±25.9 °C
Index of Refraction: 1.542
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 8.74
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 73.00
ACD/KOC (pH 7.4): 437.36
Polar Surface Area: 8 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 220.8±7.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000534  (Modified Grain method)
    Subcooled liquid VP: 0.00168 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):  150.7
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -4.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4920
   Biowin2 (Non-Linear Model)     :   0.1460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1911
   Biowin6 (MITI Non-Linear Model):   0.0879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9026
 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):  0.224 Pa (0.00168 mm Hg)
  Log Koa (Koawin est  ): 8.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  0.000204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000484 
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.0161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.0067 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.991 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.65E+004
      Log Koc:  4.423 

 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 = 2.334 (BCF = 215.8)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3397  hours   (141.5 days)
    Half-Life from Model Lake : 3.718E+004  hours   (1549 days)

 Removal In Wastewater Treatment:
    Total removal:              27.41  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0344          0.8          1000       
   Water     17.2            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.52            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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