ChemSpider 2D Image | 1-{3-[(2-Cyclohexylphenoxy)methyl]-4-methoxyphenyl}-2,3,4,9-tetrahydro-1H-beta-carboline | C31H34N2O2

1-{3-[(2-Cyclohexylphenoxy)methyl]-4-methoxyphenyl}-2,3,4,9-tetrahydro-1H-β-carboline

  • Molecular FormulaC31H34N2O2
  • Average mass466.614 Da
  • Monoisotopic mass466.262024 Da
  • ChemSpider ID3059076

More details:

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

1-{3-[(2-Cyclohexylphenoxy)methyl]-4-methoxyphenyl}-2,3,4,9-tetrahydro-1H-β-carbolin [German] [ACD/IUPAC Name]
1-{3-[(2-Cyclohexylphenoxy)methyl]-4-methoxyphenyl}-2,3,4,9-tetrahydro-1H-β-carboline [ACD/IUPAC Name]
1-{3-[(2-Cyclohexylphénoxy)méthyl]-4-méthoxyphényl}-2,3,4,9-tétrahydro-1H-β-carboline [French] [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole, 1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro- [ACD/Index Name]
1-[3-[(2-CYCLOHEXYLPHENOXY)METHYL]-4-METHOXYPHENYL]-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE
383148-99-0 [RN]
FIQQLJZRRJZKJB-UHFFFAOYSA-N

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

AJ-292/15301018 [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: 647.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 345.5±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 142.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 35.02
    ACD/KOC (pH 5.5): 58.88
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 122.47
    ACD/KOC (pH 7.4): 205.92
    Polar Surface Area: 46 Å2
    Polarizability: 56.4±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 398.8±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) =  8.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-014  (Modified Grain method)
    Subcooled liquid VP: 1.37E-011 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):  0.001765
       log Kow used: 8.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.079E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.00  (KowWin est)
  Log Kaw used:  -12.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0524
   Biowin2 (Non-Linear Model)     :   0.9586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9265  (months      )
   Biowin4 (Primary Survey Model) :   3.2350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1741
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6574
 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):  1.83E-009 Pa (1.37E-011 mm Hg)
  Log Koa (Koawin est  ): 20.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+003 
       Octanol/air (Koa) model:  1.22E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.8063 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.995 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.972E+008
      Log Koc:  8.295 

 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 = 3.445 (BCF = 2784)
       log Kow used: 8.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.571E+011  hours   (1.071E+010 days)
    Half-Life from Model Lake : 2.804E+012  hours   (1.168E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00111         0.7          1000       
   Water     1.2             1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  58.6            1.3e+004     0          
     Persistence Time: 5.92e+003 hr

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