ChemSpider 2D Image | (1alpha,2beta)-2,9-Dihydroxy-10-methoxy-3,12-didehydrogalanthan-1-yl acetate | C18H21NO5

(1α,2β)-2,9-Dihydroxy-10-methoxy-3,12-didehydrogalanthan-1-yl acetate

  • Molecular FormulaC18H21NO5
  • Average mass331.363 Da
  • Monoisotopic mass331.141968 Da
  • ChemSpider ID155644
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1α,2β)-2,9-Dihydroxy-10-methoxy-3,12-didehydrogalanthan-1-yl acetate [ACD/IUPAC Name]
(1α,2β)-2,9-Dihydroxy-10-methoxy-3,12-didehydrogalanthan-1-yl-acetat [German] [ACD/IUPAC Name]
1H-Pyrrolo[3,2,1-de]phenanthridine-1,2,9-triol, 2,4,5,7,11b,11c-hexahydro-10-methoxy-, 1-acetate, (1S,2S,11bS,11cS)- [ACD/Index Name]
Acétate de (1α,2β)-2,9-dihydroxy-10-méthoxy-3,12-didéhydrogalanthan-1-yle [French] [ACD/IUPAC Name]
1H-Pyrrolo[3,2,1-de]phenanthridine-1,2,9-triol, 2,4,5,7,11b, 11c-hexahydro-10-methoxy-, 1-acetate, (1S,2S,11bS,11cS)-
1H-Pyrrolo[3,2,1-de]phenanthridine-1,2,9-triol, 2,4,5,7,11b,11c-hexahydro-10-methoxy-, 1-acetate,(1S,2S,11bS,11cS)-
1-O-Acetylisopseudolycorine
96253-76-8 [RN]
Galanthan-1,2,9-triol, 3,12-didehydro-10-methoxy-,1-acetate, (1α,2β)-
Sternbergine

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

NSC709879 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 504.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 258.7±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 86.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.81
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 46.90
Polar Surface Area: 79 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 235.1±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-011  (Modified Grain method)
    Subcooled liquid VP: 3.96E-009 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):  1.061e+004
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68877 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -16.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4406
   Biowin6 (MITI Non-Linear Model):   0.1102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3093
 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):  5.28E-007 Pa (3.96E-009 mm Hg)
  Log Koa (Koawin est  ): 17.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68 
       Octanol/air (Koa) model:  1.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.6990 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  774.7
      Log Koc:  2.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.099 (BCF = 1.256)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+015  hours   (6.939E+013 days)
    Half-Life from Model Lake : 1.817E+016  hours   (7.57E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.36e-009       0.409        1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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