ChemSpider 2D Image | Methylpsychotrine | C29H38N2O4

Methylpsychotrine

  • Molecular FormulaC29H38N2O4
  • Average mass478.623 Da
  • Monoisotopic mass478.283173 Da
  • ChemSpider ID58545

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

208-339-8 [EINECS]
2H-Benzo[a]quinolizine, 2-[(3,4-dihydro-6,7-dimethoxy-1-isoquinolinyl)methyl]-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-, (2R,3R,11bS)- [ACD/Index Name]
523-01-3 [RN]
6',7',10,11-Tetramethoxy-1',2'-didehydroemetan [ACD/IUPAC Name]
6',7',10,11-Tetramethoxy-1',2'-didehydroemetan [German] [ACD/IUPAC Name]
6',7',10,11-Tétraméthoxy-1',2'-didéhydroémétan [French] [ACD/IUPAC Name]
Methylpsychotrine
O-methylpsychotrine
(2R,3R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
(2R,3R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

V7C64CD3BR [DBID]
AIDS002644 [DBID]
AIDS-002644 [DBID]
UNII:V7C64CD3BR [DBID]
UNII-V7C64CD3BR [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: 599.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.3±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 135.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 8.85
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 577.73
ACD/KOC (pH 7.4): 2052.98
Polar Surface Area: 53 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 40.6±7.0 dyne/cm
Molar Volume: 393.5±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) =  7.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-012  (Modified Grain method)
    Subcooled liquid VP: 8.88E-010 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):  0.0003684
       log Kow used: 7.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2449e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.231E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.52  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9514
   Biowin2 (Non-Linear Model)     :   0.9843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5045  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1007
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8660
 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):  1.18E-007 Pa (8.88E-010 mm Hg)
  Log Koa (Koawin est  ): 18.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.3 
       Octanol/air (Koa) model:  1.36E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.7579 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+008
      Log Koc:  8.053 

 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 = 4.093 (BCF = 1.237e+004)
       log Kow used: 7.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.773E+009  hours   (3.656E+008 days)
    Half-Life from Model Lake : 9.571E+010  hours   (3.988E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000206        1.44         1000       
   Water     0.614           4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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