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Search term: KIRMMCLRVYLQSV (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 14-(3,4-Dihydroxyphenyl)-2,3,11,12-tetrahydroxy-6a,14a-dihydro-6H-chromeno(4',3':4,5)pyrrolo(2,1-a)isoquinolin-6-one | C25H17NO8

14-(3,4-Dihydroxyphenyl)-2,3,11,12-tetrahydroxy-6a,14a-dihydro-6H-chromeno(4',3':4,5)pyrrolo(2,1-a)isoquinolin-6-one

  • Molecular FormulaC25H17NO8
  • Average mass459.404 Da
  • Monoisotopic mass459.095428 Da
  • ChemSpider ID405517

More details:






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

14-(3,4-Dihydroxyphenyl)-2,3,11,12-tetrahydroxy-6a,14a-dihydro-6H-chromeno(4',3':4,5)pyrrolo(2,1-a)isoquinolin-6-one
14-(3,4-Dihydroxyphenyl)-2,3,11,12-tetrahydroxy-6a,14a-dihydro-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isochinolin-6-on [German] [ACD/IUPAC Name]
14-(3,4-Dihydroxyphényl)-2,3,11,12-tétrahydroxy-6a,14a-dihydro-6H-chroméno[4',3':4,5]pyrrolo[2,1-a]isoquinoléin-6-one [French] [ACD/IUPAC Name]
14-(3,4-Dihydroxyphenyl)-2,3,11,12-tetrahydroxy-6a,14a-dihydro-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, 14-(3,4-dihydroxyphenyl)-6a,14a-dihydro-2,3,11,12-tetrahydroxy- [ACD/Index Name]
115982-22-4 [RN]
lamellarin H
Lamellarine H

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

AIDS028082 [DBID]
AIDS-028082 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 832.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.1±3.0 kJ/mol
Flash Point: 457.0±34.3 °C
Index of Refraction: 1.933
Molar Refractivity: 116.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 446.58
ACD/KOC (pH 5.5): 2743.18
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 407.55
ACD/KOC (pH 7.4): 2503.43
Polar Surface Area: 151 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 143.6±5.0 dyne/cm
Molar Volume: 244.5±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-020  (Modified Grain method)
    Subcooled liquid VP: 3.39E-017 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):  260.3
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.344E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -31.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  33.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2473
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0622
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4396
 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):  4.52E-015 Pa (3.39E-017 mm Hg)
  Log Koa (Koawin est  ): 33.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E+008 
       Octanol/air (Koa) model:  7.36E+020 
   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 = 194.4417 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   165.899994 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.947 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    :  3.775E+007
      Log Koc:  7.577 

 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 = 0.452 (BCF = 2.834)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.864E+030  hours   (2.027E+029 days)
    Half-Life from Model Lake : 5.306E+031  hours   (2.211E+030 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.05e-016       0.147        1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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