ChemSpider 2D Image | ILLUDININE | C16H17NO3

ILLUDININE

  • Molecular FormulaC16H17NO3
  • Average mass271.311 Da
  • Monoisotopic mass271.120850 Da
  • ChemSpider ID248322

More details:

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

18500-63-5 [RN]
6H-Cyclopent[g]isoquinoline-5-carboxylic acid, 7,8-dihydro-9-methoxy-7,7-dimethyl- [ACD/Index Name]
9-Methoxy-7,7-dimethyl-7,8-dihydro-6H-cyclopenta[g]isochinolin-5-carbonsäure [German] [ACD/IUPAC Name]
9-Methoxy-7,7-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-carboxylic acid [ACD/IUPAC Name]
Acide 9-méthoxy-7,7-diméthyl-7,8-dihydro-6H-cyclopenta[g]isoquinoléine-5-carboxylique [French] [ACD/IUPAC Name]
ILLUDININE
18612-47-0 [RN]
7,8-Dihydro-9-methoxy-7,7-dimethyl-6H-cyclopent[g]isoquinoline-5-carboxylic acid
9-METHOXY-7,7-DIMETHYL-6H,7H,8H-CYCLOPENTA[G]ISOQUINOLINE-5-CARBOXYLIC ACID
9-METHOXY-7,7-DIMETHYL-6H,8H-CYCLOPENTA[G]ISOQUINOLINE-5-CARBOXYLIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9AG1G13T0D [DBID]
NSC135050 [DBID]
UNII:9AG1G13T0D [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.7±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 10.63
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.32
Polar Surface Area: 59 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 220.8±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-008  (Modified Grain method)
    Subcooled liquid VP: 2.31E-006 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):  5.586
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.25 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-012  atm-m3/mole
   Group Method:   1.54E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.943E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -10.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4593
   Biowin6 (MITI Non-Linear Model):   0.2747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1769
 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):  0.000308 Pa (2.31E-006 mm Hg)
  Log Koa (Koawin est  ): 14.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  75.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.26 
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4150 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1780
      Log Koc:  3.250 

 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: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.262E+008  hours   (2.609E+007 days)
    Half-Life from Model Lake : 6.832E+009  hours   (2.847E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       1.61e-005       9.03         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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