ChemSpider 2D Image | 4-(1,3-Benzodioxol-5-yl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one | C20H15NO3

4-(1,3-Benzodioxol-5-yl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one

  • Molecular FormulaC20H15NO3
  • Average mass317.338 Da
  • Monoisotopic mass317.105194 Da
  • ChemSpider ID2131694

More details:






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

4-(1,3-Benzodioxol-5-yl)-3,4-dihydrobenzo[h]chinolin-2(1H)-on [German] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-3,4-dihydrobenzo[h]quinoléin-2(1H)-one [French] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one [ACD/IUPAC Name]
Benzo[h]quinolin-2(1H)-one, 4-(1,3-benzodioxol-5-yl)-3,4-dihydro- [ACD/Index Name]
4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1,3,4-trihydrobenzo[h]quinolin-2-one
4-Benzo[1,3]dioxol-5-yl-3,4-dihydro-1H-benzo[h]quinolin-2-one
5616-91-1 [RN]
64257-28-9 [RN]
AGN-PC-0JWAFF

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

BAS 00547206 [DBID]
BIM-0026111.P001 [DBID]
CBMicro_026227 [DBID]
EU-0035334 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 531.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.4±30.1 °C
Index of Refraction: 1.683
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 391.98
ACD/KOC (pH 5.5): 2499.51
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 391.98
ACD/KOC (pH 7.4): 2499.57
Polar Surface Area: 48 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 238.3±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-011  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  4.617
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -11.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1251
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3888
   Biowin6 (MITI Non-Linear Model):   0.2162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5560
 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):  6.33E-007 Pa (4.75E-009 mm Hg)
  Log Koa (Koawin est  ): 15.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74 
       Octanol/air (Koa) model:  1.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3582 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.258E+004
      Log Koc:  4.796 

 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 = 2.296 (BCF = 197.7)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.793E+010  hours   (1.58E+009 days)
    Half-Life from Model Lake : 4.138E+011  hours   (1.724E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       5.61e-005       2.12         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.02            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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