ChemSpider 2D Image | 2,2,2-Trichloro-1-[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydro-3-indolizinyl]ethanone | C16H23Cl3N2O

2,2,2-Trichloro-1-[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydro-3-indolizinyl]ethanone

  • Molecular FormulaC16H23Cl3N2O
  • Average mass365.726 Da
  • Monoisotopic mass364.087585 Da
  • ChemSpider ID9557889

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,2,2-Trichlor-1-[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydro-3-indolizinyl]ethanon [German] [ACD/IUPAC Name]
2,2,2-Trichloro-1-[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydro-3-indolizinyl]ethanone [ACD/IUPAC Name]
2,2,2-Trichloro-1-[(7S)-7-(dipropylamino)-5,6,7,8-tétrahydro-3-indolizinyl]éthanone [French] [ACD/IUPAC Name]
2,2,2-trichloro-1-[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydroindolizin-3-yl]ethanone
Ethanone, 2,2,2-trichloro-1-[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydro-3-indolizinyl]- [ACD/Index Name]
2,2,2-Trichloro-1-((S)-7-dipropylamino-5,6,7,8-tetrahydro-indolizin-3-yl)-ethanone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 456.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.7±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 3.90
ACD/KOC (pH 5.5): 13.67
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 105.36
ACD/KOC (pH 7.4): 368.89
Polar Surface Area: 25 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 283.6±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-007  (Modified Grain method)
    Subcooled liquid VP: 9.77E-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):  5.74
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -9.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0884
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3072  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4861  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0610
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5773
 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):  0.0013 Pa (9.77E-006 mm Hg)
  Log Koa (Koawin est  ): 13.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0768 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.999 

 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): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.327E+004
      Log Koc:  4.522 

 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 = 2.018 (BCF = 104.1)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.516E+007  hours   (2.298E+006 days)
    Half-Life from Model Lake : 6.017E+008  hours   (2.507E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       3.47e-005       0.8          1000       
   Water     3.45            4.32e+003    1000       
   Soil      89.5            8.64e+003    1000       
   Sediment  7.01            3.89e+004    0          
     Persistence Time: 8.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement