ChemSpider 2D Image | 8-(3-Nitrophenyl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one | C16H12N2O5

8-(3-Nitrophenyl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

  • Molecular FormulaC16H12N2O5
  • Average mass312.277 Da
  • Monoisotopic mass312.074615 Da
  • ChemSpider ID2250860

More details:

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

1,3-Dioxolo[4,5-g]quinolin-6(5H)-one, 7,8-dihydro-8-(3-nitrophenyl)- [ACD/Index Name]
8-(3-Nitrophenyl)-7,8-dihydro[1,3]dioxolo[4,5-g]chinolin-6(5H)-on [German] [ACD/IUPAC Name]
8-(3-Nitrophényl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinoléin-6(5H)-one [French] [ACD/IUPAC Name]
8-(3-Nitrophenyl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one [ACD/IUPAC Name]
8-(3-nitrophenyl)-5,7,8-trihydro-2H-1,3-dioxolano[4,5-g]quinolin-6-one
8-(3-Nitro-phenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
GNF-PF-885

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

A2912/0122748 [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: 492.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.5±28.7 °C
Index of Refraction: 1.653
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 61.32
ACD/KOC (pH 5.5): 662.44
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 61.32
ACD/KOC (pH 7.4): 662.49
Polar Surface Area: 93 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 216.0±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-008 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):  29.12
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8225
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0942  (months      )
   Biowin4 (Primary Survey Model) :   3.5799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1916
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4838
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 15.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  1.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.5607 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1064
      Log Koc:  3.027 

 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 = 1.250 (BCF = 17.79)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.321E+011  hours   (3.884E+010 days)
    Half-Life from Model Lake : 1.017E+013  hours   (4.237E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       7.07e-007       1.67         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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