ChemSpider 2D Image | (2S)-2-[(2S)-1,2,3,4-Tetrahydroindolo[2,3-a]quinolizin-2-yl]-3-buten-1-ol | C19H20N2O

(2S)-2-[(2S)-1,2,3,4-Tetrahydroindolo[2,3-a]quinolizin-2-yl]-3-buten-1-ol

  • Molecular FormulaC19H20N2O
  • Average mass292.375 Da
  • Monoisotopic mass292.157562 Da
  • ChemSpider ID329468

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-2-[(2S)-1,2,3,4-Tetrahydroindolo[2,3-a]chinolizin-2-yl]-3-buten-1-ol [German] [ACD/IUPAC Name]
(2S)-2-[(2S)-1,2,3,4-Tetrahydroindolo[2,3-a]quinolizin-2-yl]-3-buten-1-ol [ACD/IUPAC Name]
(2S)-2-[(2S)-1,2,3,4-Tétrahydroindolo[2,3-a]quinolizin-2-yl]-3-butén-1-ol [French] [ACD/IUPAC Name]
Indolo[2,3-a]quinolizine-2-ethanol, β-ethenyl-1,2,3,4-tetrahydro-, (βS,2S)- [ACD/Index Name]
Matadine

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

NSC645237 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 280.3±30.1 °C
Index of Refraction: 1.663
Molar Refractivity: 87.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.57
Polar Surface Area: 36 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 236.3±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-009  (Modified Grain method)
    Subcooled liquid VP: 5.29E-008 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):  0.2826
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.028E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -7.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5618
   Biowin2 (Non-Linear Model)     :   0.0955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0447
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2282
 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):  7.05E-006 Pa (5.29E-008 mm Hg)
  Log Koa (Koawin est  ): 13.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  4.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.4154 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.133 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.957500 E-17 cm3/molecule-sec
      Half-Life =     0.290 Days (at 7E11 mol/cm3)
      Half-Life =      6.950 Hrs
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.114E+004
      Log Koc:  4.047 

 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 = 3.522 (BCF = 3324)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.307E+006  hours   (9.611E+004 days)
    Half-Life from Model Lake : 2.516E+007  hours   (1.049E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.0131          0.748        1000       
   Water     6.85            900          1000       
   Soil      51              1.8e+003     1000       
   Sediment  42.1            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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