ChemSpider 2D Image | 1-(4-Dimethylaminobenzal)indene | C18H17N

1-(4-Dimethylaminobenzal)indene

  • Molecular FormulaC18H17N
  • Average mass247.334 Da
  • Monoisotopic mass247.136093 Da
  • ChemSpider ID4700942
  • Double-bond stereo - Double-bond stereo


More details:






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

(4-Dimethylaminobenzylidene)indene
1-(4-(Dimethylamino)benzylidene)-1H-indene
1-(4-(Dimethylamino)benzylidene)indene
1-(4-Dimethylaminobenzal)indene
1-(4-Dimethylaminobenzylidene)indene
4-(1H-Inden-1-ylidenemethyl)-N,N-dimethylbenzenamine
4-[(E)-1H-Inden-1-ylidenemethyl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[(E)-1H-Indén-1-ylidèneméthyl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-[(E)-1H-Inden-1-ylidenmethyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
Benzenamine, 4-(1H-inden-1-ylidenemethyl)-N,N-dimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS040040 [DBID]
AIDS-040040 [DBID]
NSC80087 [DBID]
ZINC01507302 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 409.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 165.4±15.8 °C
Index of Refraction: 1.688
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3554.67
ACD/KOC (pH 5.5): 11466.77
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4299.62
ACD/KOC (pH 7.4): 13869.86
Polar Surface Area: 3 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 217.6±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-006  (Modified Grain method)
    Subcooled liquid VP: 7.65E-005 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):  0.5225
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.618E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -4.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4245
   Biowin2 (Non-Linear Model)     :   0.0614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0234
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3819
 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):  0.0102 Pa (7.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.00351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 392.5296 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.619 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1399.679932 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.179 Min
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.233E+004
      Log Koc:  4.510 

 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 = 3.511 (BCF = 3244)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1825  hours   (76.04 days)
    Half-Life from Model Lake : 2.004E+004  hours   (835 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.0005          0.0191       1000       
   Water     7.52            900          1000       
   Soil      47.1            1.8e+003     1000       
   Sediment  45.4            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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