ChemSpider 2D Image | (+)-Actinodaphnine | C18H17NO4

(+)-Actinodaphnine

  • Molecular FormulaC18H17NO4
  • Average mass311.332 Da
  • Monoisotopic mass311.115753 Da
  • ChemSpider ID141041

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(+)-Actinodaphnine
(7aS)-11-Methoxy-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]chinolin-10-ol [German] [ACD/IUPAC Name]
(7aS)-11-Méthoxy-6,7,7a,8-tétrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoléin-10-ol [French] [ACD/IUPAC Name]
(7aS)-11-Methoxy-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-10-ol [ACD/IUPAC Name]
10-Methoxy-1,2-(methylenedioxy)-6aa-noraporphin-9-ol
517-69-1 [RN]
5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-10-ol, 6,7,7a,8-tetrahydro-11-methoxy-, (7aS)- [ACD/Index Name]
Actinodaphnine
(12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
(S)-11-methoxy-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolin-10-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

227M8EVC3T [DBID]
C09322 [DBID]
CHEBI:2444 [DBID]
UNII:227M8EVC3T [DBID]
UNII-227M8EVC3T [DBID]
  • Miscellaneous

    • Chemical Class:

      An organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5<element>H</element>-benzo[<ital>g</ital>][1,3]dioxolo[4',5':4,5]benzo[1,2,3-<ital>de</ital>]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectively. ChEBI CHEBI:2444
      An organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy ; substituents at positions 10 and 11 respect ively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2444
      An organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectiv ely. ChEBI CHEBI:2444

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 527.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 272.8±30.1 °C
Index of Refraction: 1.660
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.74
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 23.32
ACD/KOC (pH 7.4): 266.90
Polar Surface Area: 60 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 227.4±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-008 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):  25.83
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.079 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 :   1.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.536E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -14.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3740
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4125
   Biowin6 (MITI Non-Linear Model):   0.1940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8118
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 17.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  2.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.1333 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.189E+005
      Log Koc:  5.075 

 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 = 1.562 (BCF = 36.46)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.903E+012  hours   (2.46E+011 days)
    Half-Life from Model Lake :  6.44E+013  hours   (2.683E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       8.07e-008       1.03         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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