ChemSpider 2D Image | 4-(Diphenylmethylene)-1-methylpiperidine | C19H21N

4-(Diphenylmethylene)-1-methylpiperidine

  • Molecular FormulaC19H21N
  • Average mass263.377 Da
  • Monoisotopic mass263.167389 Da
  • ChemSpider ID86421

More details:

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

4-(Diphenylmethylen)-1-methylpiperidin [German] [ACD/IUPAC Name]
4-(Diphenylmethylene)-1-methylpiperidine [ACD/IUPAC Name]
4-(Diphénylméthylène)-1-méthylpipéridine [French] [ACD/IUPAC Name]
4-(diphenylmethylidene)-1-methylpiperidine
Piperidine, 4-(diphenylmethylene)-1-methyl- [ACD/Index Name]
(N-Methyl piperidylene-4) diphenyl methane [French]
4-benzhydrylidene-1-methylpiperidine
4-Benzhydrylidene-1-methyl-piperidine
4-Diphenylmethylene-1-methylpiperidine
5-20-08-00324 [Beilstein]
More...

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

BRN 0208076 [DBID]
NSC 31633 [DBID]
NSC31633 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 399.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 174.7±16.2 °C
Index of Refraction: 1.591
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 3.45
ACD/KOC (pH 5.5): 12.23
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 79.53
ACD/KOC (pH 7.4): 282.03
Polar Surface Area: 3 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 251.7±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-006  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  35.35
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.941E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -5.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6731
   Biowin2 (Non-Linear Model)     :   0.6556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0052
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3163
 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):  0.00516 Pa (3.87E-005 mm Hg)
  Log Koa (Koawin est  ): 9.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000581 
       Octanol/air (Koa) model:  0.00171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0206 
       Mackay model           :  0.0444 
       Octanol/air (Koa) model:  0.12 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5968 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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): 0.0325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.053E+005
      Log Koc:  5.485 

 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 = 2.689 (BCF = 488.7)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+004  hours   (449 days)
    Half-Life from Model Lake : 1.177E+005  hours   (4903 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00105         0.0253       1000       
   Water     15.8            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  9.42            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement