ChemSpider 2D Image | (-)-Dicentrine | C20H21NO4

(-)-Dicentrine

  • Molecular FormulaC20H21NO4
  • Average mass339.385 Da
  • Monoisotopic mass339.147064 Da
  • ChemSpider ID281330

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-Dicentrine
(7aR)-10,11-Dimethoxy-7-methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]chinolin [German] [ACD/IUPAC Name]
(7aR)-10,11-Diméthoxy-7-méthyl-6,7,7a,8-tétrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoléine [French] [ACD/IUPAC Name]
(7aR)-10,11-Dimethoxy-7-methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline [ACD/IUPAC Name]
28832-07-7 [RN]
5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (7aR)- [ACD/Index Name]
5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (R)-
5O9KK11109
Dicentrine [Wiki]
DICENTRINE, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000575015 [DBID]
NCI60_002017 [DBID]
NSC251699 [DBID]
SMR000156300 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 480.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 142.7±25.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 33.27
    ACD/KOC (pH 5.5): 198.37
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 421.77
    ACD/KOC (pH 7.4): 2514.76
    Polar Surface Area: 40 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 268.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-007 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):  6.435
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12815 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.198E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -11.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0177
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8122  (months      )
   Biowin4 (Primary Survey Model) :   3.2415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3427
   Biowin6 (MITI Non-Linear Model):   0.1283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5022
 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):  4.57E-005 Pa (3.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0656 
       Octanol/air (Koa) model:  77.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.2820 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.853E+005
      Log Koc:  5.455 

 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 = 1.956 (BCF = 90.29)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.948E+009  hours   (2.062E+008 days)
    Half-Life from Model Lake : 5.398E+010  hours   (2.249E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       4.54e-006       1.06         1000       
   Water     9.3             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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