ChemSpider 2D Image | 1-Butyryl-3H-naphtho[1,2,3-de]quinoline-2,7-dione | C20H15NO3

1-Butyryl-3H-naphtho[1,2,3-de]quinoline-2,7-dione

  • Molecular FormulaC20H15NO3
  • Average mass317.338 Da
  • Monoisotopic mass317.105194 Da
  • ChemSpider ID4539798

More details:

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

1-Butyryl-3H-naphtho[1,2,3-de]chinolin-2,7-dion [German] [ACD/IUPAC Name]
1-Butyryl-3H-naphtho[1,2,3-de]quinoline-2,7-dione [ACD/IUPAC Name]
1-Butyryl-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-(1-oxobutyl)- [ACD/Index Name]
1-butanoyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
1-butyryl-2-hydroxy-7H-naphtho[1,2,3-de]quinolin-7-one
3H-Naphtho[1,2,3-de]quinoline-2,7-dione, 1-butyryl-
494826-34-5 [RN]
AKOS001736774
MCULE-3336156819
More...

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

A2898/0122077 [DBID]
ZINC00094303 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 599.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 229.7±30.3 °C
Index of Refraction: 1.676
Molar Refractivity: 87.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.14
ACD/KOC (pH 5.5): 573.63
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.12
ACD/KOC (pH 7.4): 573.36
Polar Surface Area: 63 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 233.6±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-011  (Modified Grain method)
    Subcooled liquid VP: 4.17E-009 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):  2.201
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99541 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.293E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -14.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8203
   Biowin2 (Non-Linear Model)     :   0.5714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2869
   Biowin6 (MITI Non-Linear Model):   0.0860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2112
 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):  5.56E-007 Pa (4.17E-009 mm Hg)
  Log Koa (Koawin est  ): 17.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4 
       Octanol/air (Koa) model:  1.55E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8970 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.217 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  529.4
      Log Koc:  2.724 

 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 = 0.745 (BCF = 5.564)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.881E+013  hours   (1.201E+012 days)
    Half-Life from Model Lake : 3.143E+014  hours   (1.31E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       8.92e-008       0.876        1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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