ChemSpider 2D Image | stigmalactam | C18H15NO5

stigmalactam

  • Molecular FormulaC18H15NO5
  • Average mass325.315 Da
  • Monoisotopic mass325.095032 Da
  • ChemSpider ID8489680

More details:

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

9-Hydroxy-1,2,3-trimethoxydibenzo[cd,f]indol-4(5H)-on [German] [ACD/IUPAC Name]
9-Hydroxy-1,2,3-trimethoxydibenzo[cd,f]indol-4(5H)-one [ACD/IUPAC Name]
9-Hydroxy-1,2,3-triméthoxydibenzo[cd,f]indol-4(5H)-one [French] [ACD/IUPAC Name]
Dibenz[cd,f]indol-4(5H)-one, 9-hydroxy-1,2,3-trimethoxy- [ACD/Index Name]
stigmalactam
10-amino-6-hydroxy-2,3,4-trimethoxy phenanthrene-1-carboxylic acid lactam
4-hydroxy-13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486789/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 520.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 268.6±30.1 °C
Index of Refraction: 1.706
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.53
ACD/KOC (pH 5.5): 709.85
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.81
ACD/KOC (pH 7.4): 702.24
Polar Surface Area: 77 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 232.0±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  26.9
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.023E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -16.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3144
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5550
   Biowin6 (MITI Non-Linear Model):   0.2719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2625
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 18.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  1.1E+006 
   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 = 202.6288 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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    :  2.019E+004
      Log Koc:  4.305 

 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 = 1.085 (BCF = 12.17)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.263E+014  hours   (3.86E+013 days)
    Half-Life from Model Lake : 1.011E+016  hours   (4.211E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       1.23e-007       1.27         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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