ChemSpider 2D Image | 4-(3-Methoxy-5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine | C22H23NO

4-(3-Methoxy-5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine

  • Molecular FormulaC22H23NO
  • Average mass317.424 Da
  • Monoisotopic mass317.177979 Da
  • ChemSpider ID116415

More details:

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

4-(3-Methoxy-5H-dibenzo[a,d][7]annulen-5-yliden)-1-methylpiperidin [German] [ACD/IUPAC Name]
4-(3-Methoxy-5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine [ACD/IUPAC Name]
4-(3-Méthoxy-5H-dibenzo[a,d][7]annulén-5-ylidène)-1-méthylpipéridine [French] [ACD/IUPAC Name]
piperidine, 4-(3-methoxy-5h-dibenzo(a,d)cyclohepten-5-ylidene)-1-methyl-
Piperidine, 4-(3-methoxy-5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl- [ACD/Index Name]
3-Meo-cyp
3-METHOXYCYPROHEPTADINE
77263-46-8 [RN]
98383-40-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 138.3±31.0 °C
Index of Refraction: 1.615
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 5.05
ACD/KOC (pH 5.5): 16.14
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 121.11
ACD/KOC (pH 7.4): 387.46
Polar Surface Area: 12 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 281.5±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-008  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  4.233
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0058 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.519E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -5.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0438
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2342  (months      )
   Biowin4 (Primary Survey Model) :   3.0920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1720
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8846
 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):  0.000308 Pa (2.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.26 
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  0.567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 502.5833 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.323 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    69.330002 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     23.803 Min
   Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+005
      Log Koc:  5.022 

 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 = 3.238 (BCF = 1732)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+004  hours   (919 days)
    Half-Life from Model Lake : 2.408E+005  hours   (1.003E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00454         0.223        1000       
   Water     8.14            1.44e+003    1000       
   Soil      60.3            2.88e+003    1000       
   Sediment  31.5            1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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