ChemSpider 2D Image | 5-(1-Methyl-4-piperidinylidene)-10,11-dihydro-5H-dibenzo[a,d][7]annulene-3-carboxylic acid | C22H23NO2

5-(1-Methyl-4-piperidinylidene)-10,11-dihydro-5H-dibenzo[a,d][7]annulene-3-carboxylic acid

  • Molecular FormulaC22H23NO2
  • Average mass333.423 Da
  • Monoisotopic mass333.172882 Da
  • ChemSpider ID2342202

More details:






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

5-(1-Methyl-4-piperidinyliden)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-3-carbonsäure [German] [ACD/IUPAC Name]
5-(1-Methyl-4-piperidinylidene)-10,11-dihydro-5H-dibenzo[a,d][7]annulene-3-carboxylic acid [ACD/IUPAC Name]
5H-Dibenzo[a,d]cycloheptene-3-carboxylic acid, 10,11-dihydro-5-(1-methyl-4-piperidinylidene)- [ACD/Index Name]
Acide 5-(1-méthyl-4-pipéridinylidène)-10,11-dihydro-5H-dibenzo[a,d][7]annulène-3-carboxylique [French] [ACD/IUPAC Name]
10,11-Dihydro-5-(1-methyl-4-piperidinylidene)-5H-dibenzo(a,d)cycloheptene-3-carboxylic acid
5H-Dibenzo(a,d)cycloheptene-3-carboxylic acid, 10,11-dihydro-5-(1-methyl-4-piperidinylidene)-
63141-67-3 [RN]
MK711

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

MK 711 [DBID]
MK-711 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 516.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 266.2±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 17.71
ACD/KOC (pH 5.5): 52.47
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 18.25
ACD/KOC (pH 7.4): 54.06
Polar Surface Area: 41 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 276.8±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-013  (Modified Grain method)
    Subcooled liquid VP: 9.79E-010 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):  14.78
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -9.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5109
   Biowin2 (Non-Linear Model)     :   0.0613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0887
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4557
 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):  1.31E-007 Pa (9.79E-010 mm Hg)
  Log Koa (Koawin est  ): 13.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23 
       Octanol/air (Koa) model:  3.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 361.2932 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.315 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   411.480011 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.010 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.405E+004
      Log Koc:  4.733 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.51E+008  hours   (6.292E+006 days)
    Half-Life from Model Lake : 1.647E+009  hours   (6.864E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00269         0.0611       1000       
   Water     17.7            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.83            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement