ChemSpider 2D Image | 4-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine | C21H23N

4-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine

  • Molecular FormulaC21H23N
  • Average mass289.414 Da
  • Monoisotopic mass289.183044 Da
  • ChemSpider ID147737

More details:

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

4-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yliden)-1-methylpiperidin [German] [ACD/IUPAC Name]
4-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine [ACD/IUPAC Name]
4-(10,11-Dihydro-5H-dibenzo[a,d][7]annulén-5-ylidène)-1-méthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl- [ACD/Index Name]
1-methyl-4-{tricyclo[9.4.0.03,?]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}piperidine
21081-07-2 [RN]
4-(10,11-Dihydro-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine
CHEMBL152622

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 190.3±25.6 °C
Index of Refraction: 1.613
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 5.63
ACD/KOC (pH 5.5): 17.36
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 128.82
ACD/KOC (pH 7.4): 397.00
Polar Surface Area: 3 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 264.2±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-007  (Modified Grain method)
    Subcooled liquid VP: 7.42E-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):  0.2824
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3343 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.421E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -5.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5138
   Biowin2 (Non-Linear Model)     :   0.1025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1551  (months      )
   Biowin4 (Primary Survey Model) :   3.0051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2001
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8054
 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):  0.000989 Pa (7.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00303 
       Octanol/air (Koa) model:  0.0304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0987 
       Mackay model           :  0.195 
       Octanol/air (Koa) model:  0.709 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3384 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+006
      Log Koc:  6.007 

 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 = 3.445 (BCF = 2789)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.102E+004  hours   (875.6 days)
    Half-Life from Model Lake : 2.294E+005  hours   (9558 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.00045         0.0253       1000       
   Water     6.25            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  42.3            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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