Found 2596 results

Search term: MF = 'C_{31}H_{35}N_{3}O_{3}'
ChemSpider 2D Image | 1-{3-[(6,7-Dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-4-methoxyphenyl}-2,3,4,9-tetrahydro-1H-beta-carboline | C31H35N3O3

1-{3-[(6,7-Dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-4-methoxyphenyl}-2,3,4,9-tetrahydro-1H-β-carboline

  • Molecular FormulaC31H35N3O3
  • Average mass497.628 Da
  • Monoisotopic mass497.267853 Da
  • ChemSpider ID2700364

More details:

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

1-{3-[(6,7-Dimethoxy-1-methyl-3,4-dihydro-2(1H)-isochinolinyl)methyl]-4-methoxyphenyl}-2,3,4,9-tetrahydro-1H-β-carbolin [German] [ACD/IUPAC Name]
1-{3-[(6,7-Diméthoxy-1-méthyl-3,4-dihydro-2(1H)-isoquinoléinyl)méthyl]-4-méthoxyphényl}-2,3,4,9-tétrahydro-1H-β-carboline [French] [ACD/IUPAC Name]
1-{3-[(6,7-Dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-4-methoxyphenyl}-2,3,4,9-tetrahydro-1H-β-carboline [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole, 1-[3-[(3,4-dihydro-6,7-dimethoxy-1-methyl-2(1H)-isoquinolinyl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro- [ACD/Index Name]
1-(3-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro-2-isoquinolinylmethyl)-4-me thoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline
1-(3-(6,7-DIMETHOXY-1-METHYL-1,2,3,4-TETRAHYDRO-2-ISOQUINOLINYLMETHYL)-4-METHOXYPHENYL)-2,3,4,9-TETRAHYDRO-1H-β-CARBOLINE
1-[3-(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-β-carboline
1-[3-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
1-[3-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-β-carboline
1-{3-[(6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-4-methoxyphenyl}-2,3,4,9-tetrahydro-1H-β-carboline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_017326 [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: 655.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.1±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 148.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 2.26
    ACD/KOC (pH 7.4): 10.18
    Polar Surface Area: 59 Å2
    Polarizability: 58.7±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 417.1±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-015  (Modified Grain method)
    Subcooled liquid VP: 3.3E-012 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):  0.3159
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.473E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -17.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9643
   Biowin2 (Non-Linear Model)     :   0.9387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5450  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9793  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3057
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1294
 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):  4.4E-010 Pa (3.3E-012 mm Hg)
  Log Koa (Koawin est  ): 22.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+003 
       Octanol/air (Koa) model:  1.58E+010 
   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 = 487.2399 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.806 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    :  2.203E+008
      Log Koc:  8.343 

 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 = 3.248 (BCF = 1770)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.551E+016  hours   (1.063E+015 days)
    Half-Life from Model Lake : 2.783E+017  hours   (1.16E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       3.91e-008       0.527        1000       
   Water     2.67            4.32e+003    1000       
   Soil      80.1            8.64e+003    1000       
   Sediment  17.3            3.89e+004    0          
     Persistence Time: 9.83e+003 hr

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