ChemSpider 2D Image | 7',10,11-Trimethoxy-1',5'-didehydro-5',6'-dihydroemetan-6'-one | C28H36N2O4

7',10,11-Trimethoxy-1',5'-didehydro-5',6'-dihydroemetan-6'-one

  • Molecular FormulaC28H36N2O4
  • Average mass464.596 Da
  • Monoisotopic mass464.267517 Da
  • ChemSpider ID4575409

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

6(2H)-Isoquinolinone, 1-[[(2R,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-3,4-dihydro-7-methoxy- [ACD/Index Name]
7',10,11-Trimethoxy-1',5'-didehydro-5',6'-dihydroemetan-6'-on [German] [ACD/IUPAC Name]
7',10,11-Trimethoxy-1',5'-didehydro-5',6'-dihydroemetan-6'-one [ACD/IUPAC Name]
7',10,11-Triméthoxy-1',5'-didéhydro-5',6'-dihydroémétan-6'-one [French] [ACD/IUPAC Name]
1',15-Didehydro-7',10,11-trimethoxyemetan-6'-ol
1',2'-Didehydro-7',10,11-trimethoxyemetan-6'-ol
1-{[(2R,3R,11BS)-3-ETHYL-9,10-DIMETHOXY-1H,2H,3H,4H,6H,7H,11BH-PYRIDO[2,1-A]ISOQUINOLIN-2-YL]METHYL}-7-METHOXY-2,3,4,6-TETRAHYDROISOQUINOLIN-6-ONE
1-{[(2R,3R,11BS)-3-ETHYL-9,10-DIMETHOXY-1H,2H,3H,4H,6H,7H,11BH-PYRIDO[2,1-A]ISOQUINOLIN-2-YL]METHYL}-7-METHOXY-3,4-DIHYDRO-2H-ISOQUINOLIN-6-ONE
Emetan-6'-ol, 1',2'-didehydro-7',10,11-trimethoxy-
Isoquinoline alkaloid
More...

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

AIDS002680 [DBID]
AIDS-002680 [DBID]
C09612 [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: 649.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.5±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 132.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.82
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 30.53
ACD/KOC (pH 7.4): 203.79
Polar Surface Area: 60 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 382.2±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  1.87
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0528 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.838E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -13.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4529
   Biowin2 (Non-Linear Model)     :   0.0290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7198  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9864  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0246
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5687
 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):  5.03E-008 Pa (3.77E-010 mm Hg)
  Log Koa (Koawin est  ): 18.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.7 
       Octanol/air (Koa) model:  3.67E+005 
   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 = 271.5997 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.355 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.097500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.019 Min
   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    :  6.152E+004
      Log Koc:  4.789 

 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 = 2.742 (BCF = 551.5)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.618E+012  hours   (1.091E+011 days)
    Half-Life from Model Lake : 2.856E+013  hours   (1.19E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       3.01e-006       0.428        1000       
   Water     3.61            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  5.11            3.89e+004    0          
     Persistence Time: 8.54e+003 hr

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