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

(S)-Boldine

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID9748

  • 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

(S)-Boldine
(+)-Boldine
(6aS)-1,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-2,9-diol [German] [ACD/IUPAC Name]
(6aS)-1,10-Diméthoxy-6-méthyl-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléine-2,9-diol [French] [ACD/IUPAC Name]
(6aS)-1,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol [ACD/IUPAC Name]
2,9-Dihydroxy-1,10-dimethoxyaporphine
207-509-9 [EINECS]
4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)- [ACD/Index Name]
4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (S)-
6aα-Aporphine-2,9-diol, 1,10-dimethoxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

94036 [DBID]
AIDS002648 [DBID]
AIDS-002648 [DBID]
BRN 0094036 [DBID]
C09365 [DBID]
NCGC00016454-01 [DBID]
NCGC00017314-01 [DBID]
NSC 65689 [DBID]
NSC65689 [DBID]
Prestwick_46 [DBID]
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  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      230 °C Indofine [021857]
      162-164 °C Indofine [021555]
      162-164 °C Indofine [021555] , [021555] , [021857]
      230 °C Indofine [021857] , [021555] , [021857]
      157-164 °C Sigma-Aldrich SIAL-67592

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

Density: 1.3±0.1 g/cm3
Boiling Point: 529.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 273.9±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 3.33
ACD/KOC (pH 5.5): 35.99
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 49.33
ACD/KOC (pH 7.4): 533.07
Polar Surface Area: 62 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 253.7±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-011  (Modified Grain method)
    MP  (exp database):  163 deg C
    Subcooled liquid VP: 2.3E-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):  56.14
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.02 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 :   2.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.745E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -16.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9912
   Biowin2 (Non-Linear Model)     :   0.9735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0677  (months      )
   Biowin4 (Primary Survey Model) :   3.1840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0967
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5768
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 18.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  7.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.3773 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.301 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.269E+005
      Log Koc:  5.103 

 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 = 1.172 (BCF = 14.87)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.218E+014  hours   (2.174E+013 days)
    Half-Life from Model Lake : 5.693E+015  hours   (2.372E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       2.14e-009       0.843        1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

Click to predict properties on the Chemicalize site


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