ChemSpider 2D Image | darienine | C15H13NO4

darienine

  • Molecular FormulaC15H13NO4
  • Average mass271.268 Da
  • Monoisotopic mass271.084473 Da
  • ChemSpider ID20129637

More details:

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

darienine [REDIRECT]
111316-27-9 [RN]
5H-Indeno(1,2-b)pyridin-5-one, 7-hydroxy-8,9-dimethoxy-4-methyl-
5H-Indeno[1,2-b]pyridin-5-one, 7-hydroxy-8,9-dimethoxy-4-methyl- [ACD/Index Name]
7-Hydroxy-8,9-dimethoxy-4-methyl-5H-indeno(1,2-b)pyridin-5-one
7-Hydroxy-8,9-dimethoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-on [German] [ACD/IUPAC Name]
7-Hydroxy-8,9-dimethoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one [ACD/IUPAC Name]
7-Hydroxy-8,9-diméthoxy-4-méthyl-5H-indéno[1,2-b]pyridin-5-one [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449820/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 518.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 267.6±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 18.99
ACD/KOC (pH 5.5): 285.04
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 10.28
ACD/KOC (pH 7.4): 154.31
Polar Surface Area: 69 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 200.8±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.56E-007 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):  39.06
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.629E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -13.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9050
   Biowin2 (Non-Linear Model)     :   0.9547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2283  (months      )
   Biowin4 (Primary Survey Model) :   3.5408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5110
   Biowin6 (MITI Non-Linear Model):   0.2513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7048
 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):  3.41E-005 Pa (2.56E-007 mm Hg)
  Log Koa (Koawin est  ): 15.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0879 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2020 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1555
      Log Koc:  3.192 

 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 = -0.140 (BCF = 0.7246)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.709E+012  hours   (1.129E+011 days)
    Half-Life from Model Lake : 2.955E+013  hours   (1.231E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.47e-008       2.59         1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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