ChemSpider 2D Image | N-(1-Naphthyl)-9H-xanthene-9-carboxamide | C24H17NO2

N-(1-Naphthyl)-9H-xanthene-9-carboxamide

  • Molecular FormulaC24H17NO2
  • Average mass351.397 Da
  • Monoisotopic mass351.125916 Da
  • ChemSpider ID874401

More details:

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

9H-Xanthene-9-carboxamide, N-1-naphthalenyl- [ACD/Index Name]
N-(1-Naphthyl)-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-(1-Naphtyl)-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
438475-54-8 [RN]
9H-Xanthene-9-carboxylic acid naphthalen-1-ylamide
AC1LK5PH
AGN-PC-0JZCWY
AKOS003284956
MFCD00249747
More...

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

AK-968/15253612 [DBID]
ZINC00673136 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 590.7±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 311.0±29.8 °C
    Index of Refraction: 1.724
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 6120.19
    ACD/KOC (pH 5.5): 17871.34
    ACD/LogD (pH 7.4): 5.28
    ACD/BCF (pH 7.4): 6120.22
    ACD/KOC (pH 7.4): 17871.44
    Polar Surface Area: 38 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 269.8±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-012  (Modified Grain method)
    Subcooled liquid VP: 7.68E-010 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):  0.00423
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.870E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -10.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9770
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2354  (months      )
   Biowin4 (Primary Survey Model) :   3.5548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1021
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0666
 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):  1.02E-007 Pa (7.68E-010 mm Hg)
  Log Koa (Koawin est  ): 16.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.3 
       Octanol/air (Koa) model:  1.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.8450 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.747E+006
      Log Koc:  6.889 

 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 = 3.851 (BCF = 7092)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.814E+009  hours   (1.173E+008 days)
    Half-Life from Model Lake :  3.07E+010  hours   (1.279E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00178         1.7          1000       
   Water     2.68            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 4.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement