ChemSpider 2D Image | Candimine | C18H19NO6

Candimine

  • Molecular FormulaC18H19NO6
  • Average mass345.347 Da
  • Monoisotopic mass345.121246 Da
  • ChemSpider ID390257

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5S,5aS,12bS,12cS)-2,3,5,5a,12b,12c-Hexahydro-5-hydroxy-8-methoxy-1-methyl[1,3]dioxolo[6,7][2]benzopyrano[3,4-g]indol-7(1H)-one
(5S,5aS,12bS,12cS)-5-Hydroxy-8-methoxy-1-methyl-2,3,5,5a,12b,12c-hexahydro[1,3]dioxolo[6,7]isochromeno[3,4-g]indol-7(1H)-on [German] [ACD/IUPAC Name]
(5S,5aS,12bS,12cS)-5-Hydroxy-8-methoxy-1-methyl-2,3,5,5a,12b,12c-hexahydro[1,3]dioxolo[6,7]isochromeno[3,4-g]indol-7(1H)-one [ACD/IUPAC Name]
(5S,5aS,12bS,12cS)-5-Hydroxy-8-méthoxy-1-méthyl-2,3,5,5a,12b,12c-hexahydro[1,3]dioxolo[6,7]isochroméno[3,4-g]indol-7(1H)-one [French] [ACD/IUPAC Name]
[1,3]Dioxolo[6,7][2]benzopyrano[3,4-g]indol-7(1H)-one, 2,3,5,5a,12b,12c-hexahydro-5-hydroxy-8-methoxy-1-methyl-, (5S,5aS,12bS,12cS)- [ACD/Index Name]
24585-19-1 [RN]
Candimine
[1,3]DIOXOLO[6,7][2]BENZOPYRANO[3,4-G]INDOL-7(1H)-ONE,2,3,5,5A,12B,12C-HEXAHYDRO-5-HYDROXY-8-METHOXY-1-METHYL-, (5S,5AS,12BS,12CS)-

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

C08520 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 571.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 299.3±30.1 °C
Index of Refraction: 1.671
Molar Refractivity: 86.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 43.22
Polar Surface Area: 77 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 230.6±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) =  -2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-012  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  1e+006
       log Kow used: -2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.926E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.95  (KowWin est)
  Log Kaw used:  -15.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6814
   Biowin2 (Non-Linear Model)     :   0.9376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5957
   Biowin6 (MITI Non-Linear Model):   0.1746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4865
 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):  7.01E-008 Pa (5.26E-010 mm Hg)
  Log Koa (Koawin est  ): 12.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.8 
       Octanol/air (Koa) model:  0.489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.0807 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.68
      Log Koc:  1.222 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.896E+013  hours   (3.29E+012 days)
    Half-Life from Model Lake : 8.614E+014  hours   (3.589E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.43e-007       0.43         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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