ChemSpider 2D Image | 9-Propyl-9H-beta-carboline | C14H14N2

9-Propyl-9H-β-carboline

  • Molecular FormulaC14H14N2
  • Average mass210.274 Da
  • Monoisotopic mass210.115692 Da
  • ChemSpider ID134335

More details:

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

9H-Pyrido(3,4-b)indole, 9-propyl-
9H-Pyrido[3,4-b]indole, 9-propyl- [ACD/Index Name]
9-Propyl-9H-pyrido(3,4-b)indole
9-Propyl-9H-β-carbolin [German] [ACD/IUPAC Name]
9-Propyl-9H-β-carboline [ACD/IUPAC Name]
9-Propyl-9H-β-carboline [French] [ACD/IUPAC Name]
21373-41-1 [RN]
9-PROPYL-9H-PYRIDO[3,4-B]INDOLE
9-PROPYLPYRIDO[3,4-B]INDOLE
9-PROPYL-SS-CARBOLINE
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 385.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.7±22.9 °C
Index of Refraction: 1.626
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.68
ACD/KOC (pH 5.5): 11.34
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 46.50
ACD/KOC (pH 7.4): 313.97
Polar Surface Area: 18 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 187.1±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000208 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):  2.377
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.724E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -6.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2876
   Biowin2 (Non-Linear Model)     :   0.0211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1250
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2933
 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):  0.0277 Pa (0.000208 mm Hg)
  Log Koa (Koawin est  ): 9.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00389 
       Mackay model           :  0.00858 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.5659 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8527
      Log Koc:  3.931 

 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 = 2.097 (BCF = 125)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.908E+004  hours   (2045 days)
    Half-Life from Model Lake : 5.355E+005  hours   (2.231E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.0498          1.88         1000       
   Water     15.3            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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