ChemSpider 2D Image | 2-(Anilinomethylene)-1H-indene-1,3(2H)-dione | C16H11NO2

2-(Anilinomethylene)-1H-indene-1,3(2H)-dione

  • Molecular FormulaC16H11NO2
  • Average mass249.264 Da
  • Monoisotopic mass249.078979 Da
  • ChemSpider ID188239

More details:






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

1H-Indene-1,3(2H)-dione, 2-[(phenylamino)methylene]- [ACD/Index Name]
2-(Anilinomethylen)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(Anilinomethylene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(Anilinométhylène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-INDEN-1-ONE, 3-HYDROXY-2-[(PHENYLIMINO)METHYL]-
1H-Indene-1,3(2H)-dione, 2-((phenylamino)methylene)-
2-((Phenylamino)methylene)-1H-indene-1,3(2H)-dione
2-(anilinomethylene)-1H-indene-1,3(2H)-dione (en)
2-(anilinomethylidene)indene-1,3-dione
2-[(PHENYLAMINO)METHYLIDENE]-1H-INDENE-1,3(2H)-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

COR 3756 [DBID]
MLS000534789 [DBID]
SMR000142245 [DBID]
ZINC00314050 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 420.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 168.0±28.9 °C
Index of Refraction: 1.784
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.75
ACD/KOC (pH 5.5): 877.05
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.75
ACD/KOC (pH 7.4): 877.05
Polar Surface Area: 46 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 81.4±3.0 dyne/cm
Molar Volume: 176.1±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 4.46E-006 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):  172.3
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.166 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 :   2.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.693E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -11.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5369
   Biowin2 (Non-Linear Model)     :   0.1758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1285
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9397
 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):  0.000595 Pa (4.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00504 
       Octanol/air (Koa) model:  8.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7943 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.578 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): 0.221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.3
      Log Koc:  2.156 

 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 = 0.391 (BCF = 2.46)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.95E+009  hours   (1.646E+008 days)
    Half-Life from Model Lake : 4.309E+010  hours   (1.796E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       2.37e-006       4.99         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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