ChemSpider 2D Image | N-(1,2-Dihydro-5-acenaphthylenyl)-1,3-benzodioxole-5-carboxamide | C20H15NO3

N-(1,2-Dihydro-5-acenaphthylenyl)-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC20H15NO3
  • Average mass317.338 Da
  • Monoisotopic mass317.105194 Da
  • ChemSpider ID832669

More details:

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

1,3-Benzodioxole-5-carboxamide, N-(1,2-dihydro-5-acenaphthylenyl)- [ACD/Index Name]
N-(1,2-Dihydro-5-acenaphthylenyl)-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-(1,2-Dihydro-5-acenaphthylenyl)-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-(1,2-Dihydro-5-acénaphtylényl)-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
708240-33-9 [RN]
AC1LIPGE
AGN-PC-0JYKZK
AKOS000443616
AP-970/42736413
Benzo[1,3]dioxole-5-carboxylic acid acenaphthen-5-ylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00568445 [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: 465.3±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.2±28.4 °C
    Index of Refraction: 1.758
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 355.43
    ACD/KOC (pH 5.5): 2330.41
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 355.43
    ACD/KOC (pH 7.4): 2330.42
    Polar Surface Area: 48 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 70.7±3.0 dyne/cm
    Molar Volume: 225.0±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.6968
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0704
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3999
   Biowin6 (MITI Non-Linear Model):   0.1310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3897
 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):  3.29E-006 Pa (2.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  62.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.0616 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.827 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.165E+004
      Log Koc:  4.066 

 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 = 3.037 (BCF = 1088)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+008  hours   (6.372E+006 days)
    Half-Life from Model Lake : 1.668E+009  hours   (6.951E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00204         0.663        1000       
   Water     9.17            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  15.1            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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