ChemSpider 2D Image | 1-(4-Ethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline | C19H20N2O

1-(4-Ethoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline

  • Molecular FormulaC19H20N2O
  • Average mass292.375 Da
  • Monoisotopic mass292.157562 Da
  • ChemSpider ID2778948

More details:






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

1-(4-Ethoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carbolin [German] [ACD/IUPAC Name]
1-(4-Ethoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline [ACD/IUPAC Name]
1-(4-Éthoxyphényl)-2,3,4,9-tétrahydro-1H-β-carboline [French] [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole, 1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro- [ACD/Index Name]
1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-b-carboline
1-(4-Ethoxy-phenyl)-2,3,4,9-tetrahydro-1H-b-carboline
1-(4-Ethoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline hydrochloride
289628-09-7 [RN]
367251-32-9 [RN]
4-ethoxy-1-(1,2,3,4-tetrahydrobeta-carbolinyl)benzene

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

ChemDiv1_017877 [DBID]
MFCD07626285 [DBID]
ZERO/003219 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.0±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.52
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.07
Polar Surface Area: 37 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 249.4±3.0 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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-009  (Modified Grain method)
    Subcooled liquid VP: 3.32E-007 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):  67
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.330E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9488
   Biowin2 (Non-Linear Model)     :   0.9423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1407
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1657
 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):  4.43E-005 Pa (3.32E-007 mm Hg)
  Log Koa (Koawin est  ): 14.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0678 
       Octanol/air (Koa) model:  66.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.71 
       Mackay model           :  0.844 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.9256 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.701 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.227E+005
      Log Koc:  5.509 

 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 = 2.289 (BCF = 194.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+009  hours   (6.125E+007 days)
    Half-Life from Model Lake : 1.604E+010  hours   (6.682E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       2.19e-005       0.79         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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