ChemSpider 2D Image | 1-(4-Methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline | C18H18N2O

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

  • Molecular FormulaC18H18N2O
  • Average mass278.348 Da
  • Monoisotopic mass278.141907 Da
  • ChemSpider ID172173

More details:






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

1-(4-Methoxy-phenyl)-2,3,4,9-tetrahydro-; 1H-β-carboline
1-(4-Methoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carbolin [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline [ACD/IUPAC Name]
1-(4-Methoxy-phenyl)-2,3,4,9-tetrahydro-1H-β-carboline
1-(4-Méthoxyphényl)-2,3,4,9-tétrahydro-1H-β-carboline [French] [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-1-(4-methoxyphenyl)- [ACD/Index Name]
1-(4-methoxyphenyl)-1,2,3,4-tetrahydro-β-carboline
1-(4-METHOXYPHENYL)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE
1-(4-Methoxy-phenyl)-2,3,4,9-tetrahydro-
1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-b-carboline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01059719 [DBID]
BIM-0011379.P001 [DBID]
CBMicro_011275 [DBID]
ChemDiv1_003382 [DBID]
MFCD01223325 [DBID]
NCI60_009017 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.5±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.10
Polar Surface Area: 37 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 232.9±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  212
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9554
   Biowin2 (Non-Linear Model)     :   0.9522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1330
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1397
 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):  8.6E-005 Pa (6.45E-007 mm Hg)
  Log Koa (Koawin est  ): 14.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0349 
       Octanol/air (Koa) model:  28.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.558 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.5818 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.097 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.749E+005
      Log Koc:  5.243 

 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 = 1.911 (BCF = 81.48)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.904E+009  hours   (7.934E+007 days)
    Half-Life from Model Lake : 2.077E+010  hours   (8.655E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       1.04e-005       0.803        1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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