ChemSpider 2D Image | 1-Acetyl-6-hydroxy-3H-naphtho[1,2,3-de]quinoline-2,7-dione | C18H11NO4

1-Acetyl-6-hydroxy-3H-naphtho[1,2,3-de]quinoline-2,7-dione

  • Molecular FormulaC18H11NO4
  • Average mass305.284 Da
  • Monoisotopic mass305.068817 Da
  • ChemSpider ID20524354

More details:

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

1-Acetyl-6-hydroxy-3H-naphtho[1,2,3-de]chinolin-2,7-dion [German] [ACD/IUPAC Name]
1-Acetyl-6-hydroxy-3H-naphtho[1,2,3-de]quinoline-2,7-dione [ACD/IUPAC Name]
1-Acétyl-6-hydroxy-3H-naphto[1,2,3-de]quinoléine-2,7-dione [French] [ACD/IUPAC Name]
3H-Naphtho[1,2,3-de]quinoline-2,7-dione, 1-acetyl-6-hydroxy- [ACD/Index Name]
1-acetyl-2,6-dihydroxy-7H-naphtho[1,2,3-de]quinolin-7-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 654.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 349.7±31.5 °C
Index of Refraction: 1.743
Molar Refractivity: 80.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.75
ACD/KOC (pH 5.5): 270.33
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 5.13
ACD/KOC (pH 7.4): 78.07
Polar Surface Area: 83 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 80.0±5.0 dyne/cm
Molar Volume: 198.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  5.733
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.829E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9418
   Biowin2 (Non-Linear Model)     :   0.7970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2799
   Biowin6 (MITI Non-Linear Model):   0.0754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0870
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1718 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.277 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    :  245.6
      Log Koc:  2.390 

 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 = 0.434 (BCF = 2.719)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.159E+010  hours   (4.828E+008 days)
    Half-Life from Model Lake : 1.264E+011  hours   (5.267E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00442         6.55         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

Click to predict properties on the Chemicalize site


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