ChemSpider 2D Image | (S)-(-)-scoulerine | C19H21NO4

(S)-(-)-scoulerine

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID388725

  • defined stereocentres - 1 of 1 defined stereocentres

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(S)-(-)-scoulerine
(-)-scoulerine
(13aS)-3,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-isochinolino[3,2-a]isochinolin-2,9-diol [German] [ACD/IUPAC Name]
(13aS)-3,10-Diméthoxy-5,8,13,13a-tétrahydro-6H-isoquinoléino[3,2-a]isoquinoléine-2,9-diol [French] [ACD/IUPAC Name]
(13aS)-3,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,9-diol [ACD/IUPAC Name]
(S)-Scoulerine
6451-73-6 [RN]
6H-Dibenzo[a,g]quinolizine-2,9-diol, 5,8,13,13a-tetrahydro-3,10-dimethoxy-, (13aS)- [ACD/Index Name]
Aequaline
Discretamine [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C02106 [DBID]
CHEBI:17129 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 503.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 258.2±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 90.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 3.32
    ACD/KOC (pH 5.5): 36.57
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 46.86
    ACD/KOC (pH 7.4): 516.91
    Polar Surface Area: 62 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 238.6±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 8.57E-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):  174.8
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2215.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.809E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -14.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5002
   Biowin2 (Non-Linear Model)     :   0.0801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0988
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0503
 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):  1.14E-007 Pa (8.57E-010 mm Hg)
  Log Koa (Koawin est  ): 16.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.3 
       Octanol/air (Koa) model:  3.26E+003 
   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 = 428.7486 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.962 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.844971 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.017 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  369.2
      Log Koc:  2.567 

 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 = 0.819 (BCF = 6.598)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.159E+012  hours   (2.566E+011 days)
    Half-Life from Model Lake : 6.719E+013  hours   (2.8E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.32e-006       0.0602       1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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