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ChemSpider 2D Image | 1,3-Benzodioxol-5-ylmethyl 4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoate | C24H19NO6

1,3-Benzodioxol-5-ylmethyl 4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoate

  • Molecular FormulaC24H19NO6
  • Average mass417.411 Da
  • Monoisotopic mass417.121246 Da
  • ChemSpider ID2142507

More details:






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

1,3-Benzodioxol-5-ylmethyl 4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoate [ACD/IUPAC Name]
1,3-Benzodioxol-5-ylmethyl-4-(1,3-dioxo-1H-benzo[de]isochinolin-2(3H)-yl)butanoat [German] [ACD/IUPAC Name]
1H-Benz[de]isoquinoline-2(3H)-butanoic acid, 1,3-dioxo-, 1,3-benzodioxol-5-ylmethyl ester [ACD/Index Name]
4-(1,3-Dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)butanoate de 1,3-benzodioxol-5-ylméthyle [French] [ACD/IUPAC Name]

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

AF-399/13043065 [DBID]
BAS 03353309 [DBID]
BIM-0032274.P001 [DBID]
CBMicro_032312 [DBID]
MixCom6_001976 [DBID]
ZINC04183074 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 613.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.1±28.2 °C
Index of Refraction: 1.665
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 296.87
ACD/KOC (pH 5.5): 2048.66
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 296.87
ACD/KOC (pH 7.4): 2048.66
Polar Surface Area: 82 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 299.2±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-015  (Modified Grain method)
    Subcooled liquid VP: 6.01E-012 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):  0.408
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60632 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -11.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0283
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1023
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3158
 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):  8.01E-010 Pa (6.01E-012 mm Hg)
  Log Koa (Koawin est  ): 14.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+003 
       Octanol/air (Koa) model:  56.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.0489 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.246 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  120.5
      Log Koc:  2.081 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.696 (BCF = 49.63)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.668E+009  hours   (3.612E+008 days)
    Half-Life from Model Lake : 9.456E+010  hours   (3.94E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0263          0.65         1000       
   Water     18.3            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.534           8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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