ChemSpider 2D Image | N,N-Dimethylaminobenzylidene-1,3-Indandione | C18H15NO2

N,N-Dimethylaminobenzylidene-1,3-Indandione

  • Molecular FormulaC18H15NO2
  • Average mass277.317 Da
  • Monoisotopic mass277.110291 Da
  • ChemSpider ID80816

More details:

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

1,3-Indandione, 2- (4-dimethylaminophenylmethylene)
1H-Indene-1,3(2H)-dione, 2-[[4-(dimethylamino)phenyl]methylene]- [ACD/Index Name]
2-(4-(Dimethylamino)benzylidene)-1H-indene-1,3(2H)-dione
2-[[4-(Dimethylamino)phenyl]methylene]-1H-indene-1,3(2H)-dione
2-[4-(Dimethylamino)benzyliden]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[4-(Dimethylamino)benzylidene]-1,3-indandione
2-[4-(Dimethylamino)benzylidene]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[4-(Diméthylamino)benzylidène]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{[4-(dimethylamino)phenyl]methylidene}-2,3-dihydro-1H-indene-1,3-dione
2-{[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE}INDENE-1,3-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6DK9PDF575 [DBID]
AIDS135901 [DBID]
AIDS-135901 [DBID]
BRN 2216466 [DBID]
NSC 86434 [DBID]
NSC636618 [DBID]
NSC86434 [DBID]
ZINC00174814 [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: 492.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 231.8±21.1 °C
    Index of Refraction: 1.696
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 329.44
    ACD/KOC (pH 5.5): 2199.05
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 333.68
    ACD/KOC (pH 7.4): 2227.35
    Polar Surface Area: 37 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 217.3±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-008  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  13.92
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7369 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 :   1.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4239
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1105
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0187
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 13.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  17.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.1749 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  288.3
      Log Koc:  2.460 

 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 = 1.234 (BCF = 17.13)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.964E+008  hours   (2.902E+007 days)
    Half-Life from Model Lake : 7.598E+009  hours   (3.166E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       1.52e-005       1.1          1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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