ChemSpider 2D Image | lamellarin D | C28H21NO8

lamellarin D

  • Molecular FormulaC28H21NO8
  • Average mass499.468 Da
  • Monoisotopic mass499.126709 Da
  • ChemSpider ID8067814

More details:

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Natural Product Updates

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

3,11-Dihydroxy-14-(4-hydroxy-3-methoxyphenyl)-2,12-dimethoxy-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isochinolin-6-on [German] [ACD/IUPAC Name]
3,11-Dihydroxy-14-(4-hydroxy-3-méthoxyphényl)-2,12-diméthoxy-6H-chroméno[4',3':4,5]pyrrolo[2,1-a]isoquinoléin-6-one [French] [ACD/IUPAC Name]
3,11-Dihydroxy-14-(4-hydroxy-3-methoxyphenyl)-2,12-dimethoxy-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one [ACD/IUPAC Name]
6H-[1]Benzopyrano[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one, 3,11-dihydroxy-14-(4-hydroxy-3-methoxyphenyl)-2,12-dimethoxy- [ACD/Index Name]
97614-65-8 [RN]
lamellarin D
3,10-Dihydroxy-13-(4-hydroxy-3-methoxy-phenyl)-2,11-dimethoxy-5-oxa-6b-aza-dibenzo[a,i]fluoren-6-one
7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373114/
Lamellarin-D

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.695
Molar Refractivity: 128.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 676.02
ACD/KOC (pH 5.5): 3690.13
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 582.41
ACD/KOC (pH 7.4): 3179.17
Polar Surface Area: 119 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 334.9±7.0 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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  768.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-021  (Modified Grain method)
    Subcooled liquid VP: 3.64E-018 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):  0.05215
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060263 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -26.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4271
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2304  (months      )
   Biowin4 (Primary Survey Model) :   3.7065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4235
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6866
 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):  4.85E-016 Pa (3.64E-018 mm Hg)
  Log Koa (Koawin est  ): 30.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E+009 
       Octanol/air (Koa) model:  2.69E+017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.8672 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.323E+007
      Log Koc:  7.522 

 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 = 2.033 (BCF = 107.9)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+025  hours   (6.875E+023 days)
    Half-Life from Model Lake :   1.8E+026  hours   (7.5E+024 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       2.72e-010       1.03         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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