ChemSpider 2D Image | 2-[(1-Naphthylamino)methylene]-1H-indene-1,3(2H)-dione | C20H13NO2

2-[(1-Naphthylamino)methylene]-1H-indene-1,3(2H)-dione

  • Molecular FormulaC20H13NO2
  • Average mass299.323 Da
  • Monoisotopic mass299.094635 Da
  • ChemSpider ID759732

More details:

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

1H-Indene-1,3(2H)-dione, 2-[(1-naphthalenylamino)methylene]- [ACD/Index Name]
2-[(1-Naphthylamino)methylen]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(1-Naphthylamino)methylene]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[(1-Naphtylamino)méthylène]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(Naphthalen-1-ylaminomethylene)-indan-1,3-dione
2-[(naphthalen-1-ylamino)methylidene]-1H-indene-1,3(2H)-dione
2-[(naphthalen-1-ylamino)methylidene]indene-1,3-dione
40462-06-4 [RN]

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

ZINC00435514 [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: 508.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 192.2±30.3 °C
    Index of Refraction: 1.826
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 526.95
    ACD/KOC (pH 5.5): 3089.21
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 526.95
    ACD/KOC (pH 7.4): 3089.21
    Polar Surface Area: 46 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 82.7±3.0 dyne/cm
    Molar Volume: 210.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-010  (Modified Grain method)
    Subcooled liquid VP: 7.8E-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):  8.852
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1736 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.418E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3850
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0040
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3488
 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):  1.04E-005 Pa (7.8E-008 mm Hg)
  Log Koa (Koawin est  ): 15.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.1364 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9722
      Log Koc:  3.988 

 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 = 1.297 (BCF = 19.79)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.443E+010  hours   (1.851E+009 days)
    Half-Life from Model Lake : 4.847E+011  hours   (2.019E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       2.73e-006       1.23         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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