ChemSpider 2D Image | Cephaeline | C28H38N2O4

Cephaeline

  • Molecular FormulaC28H38N2O4
  • Average mass466.612 Da
  • Monoisotopic mass466.283173 Da
  • ChemSpider ID390702
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-1,2,3, 4-tetrahydroisoquinolin-6-ol
207-591-6 [EINECS]
483-17-0 [RN]
6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, (1R)- [ACD/Index Name]
7',10,11-Trimethoxyemetan-6'-ol [ACD/IUPAC Name]
7',10,11-Trimethoxyemetan-6'-ol [German] [ACD/IUPAC Name]
7',10,11-Triméthoxyémétan-6'-ol [French] [ACD/IUPAC Name]
Cephaeline [Wiki]
Desmethylemetine
Dihydropsychotrine
More...

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

AIDS002677 [DBID]
AIDS-002677 [DBID]
C09390 [DBID]
CHEBI:3533 [DBID]
NCI60_002878 [DBID]
NSC32944 (DIHYDROCHLORIDE) [DBID]
Prestwick0_000428 [DBID]
Prestwick1_000428 [DBID]
SPBio_002355 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 614.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 325.1±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 12.67
Polar Surface Area: 63 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 383.2±5.0 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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-012  (Modified Grain method)
    MP  (exp database):  115.5 deg C
    Subcooled liquid VP: 2.6E-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):  0.7868
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.583E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -16.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0948
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6699  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6733
 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):  3.47E-009 Pa (2.6E-011 mm Hg)
  Log Koa (Koawin est  ): 21.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  865 
       Octanol/air (Koa) model:  5.31E+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 = 303.5479 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.370 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.297E+007
      Log Koc:  7.518 

 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 = 3.069 (BCF = 1172)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+015  hours   (6.002E+013 days)
    Half-Life from Model Lake : 1.571E+016  hours   (6.548E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       2.18e-009       0.846        1000       
   Water     3.08            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  11.7            3.89e+004    0          
     Persistence Time: 9.21e+003 hr




                    

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