ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-1-naphthamide | C19H15NO3

N-(1,3-Benzodioxol-5-ylmethyl)-1-naphthamide

  • Molecular FormulaC19H15NO3
  • Average mass305.327 Da
  • Monoisotopic mass305.105194 Da
  • ChemSpider ID586681

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

1-Naphthalenecarboxamide, N-(1,3-benzodioxol-5-ylmethyl)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylméthyl)-1-naphtamide [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-1-naphthamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-1-naphthamide [ACD/IUPAC Name]
N-(2H-1,3-benzodioxol-5-ylmethyl)naphthalene-1-carboxamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]naphthalene-1-carboxamide
329919-56-4 [RN]
MFCD00394050
N-(1,3-benzodioxol-5-ylmethyl)naphthalene-1-carboxamide
N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)naphthylcarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00668229 [DBID]
TimTec1_000456 [DBID]
ZINC00035975 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 577.0±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.8±24.3 °C
    Index of Refraction: 1.673
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 285.39
    ACD/KOC (pH 5.5): 1991.64
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 285.39
    ACD/KOC (pH 7.4): 1991.64
    Polar Surface Area: 48 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 235.8±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  3.267
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.017E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -11.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0762
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3671
   Biowin6 (MITI Non-Linear Model):   0.1909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4574
 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):  2.37E-006 Pa (1.78E-008 mm Hg)
  Log Koa (Koawin est  ): 15.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  1.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.4286 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.063E+004
      Log Koc:  4.027 

 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 = 2.495 (BCF = 312.8)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.299E+010  hours   (9.579E+008 days)
    Half-Life from Model Lake : 2.508E+011  hours   (1.045E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       2.28e-005       3.31         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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