ChemSpider 2D Image | 3,3-Dimethyl-1,2,2-triphenylpyrrolidine | C24H25N

3,3-Dimethyl-1,2,2-triphenylpyrrolidine

  • Molecular FormulaC24H25N
  • Average mass327.462 Da
  • Monoisotopic mass327.198700 Da
  • ChemSpider ID541348

More details:






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

3,3-Dimethyl-1,2,2-triphenylpyrrolidin [German] [ACD/IUPAC Name]
3,3-Dimethyl-1,2,2-triphenylpyrrolidine [ACD/IUPAC Name]
3,3-Diméthyl-1,2,2-triphénylpyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 3,3-dimethyl-1,2,2-triphenyl- [ACD/Index Name]
64278-16-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 452.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 200.2±25.6 °C
Index of Refraction: 1.592
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13071.86
ACD/KOC (pH 5.5): 30759.41
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13080.69
ACD/KOC (pH 7.4): 30780.19
Polar Surface Area: 3 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 309.2±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  0.02542
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -4.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4028
   Biowin2 (Non-Linear Model)     :   0.1286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8625  (months      )
   Biowin4 (Primary Survey Model) :   2.7951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0481
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0833
 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):  0.000249 Pa (1.87E-006 mm Hg)
  Log Koa (Koawin est  ): 10.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.303 
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  0.65 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.2230 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.159E+006
      Log Koc:  6.064 

 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 = 4.279 (BCF = 1.9e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1389  hours   (57.86 days)
    Half-Life from Model Lake :  1.53E+004  hours   (637.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.0166          1.57         1000       
   Water     1.99            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.2            1.3e+004     0          
     Persistence Time: 4.32e+003 hr




                    

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