ChemSpider 2D Image | (2R)-2-Methyl-2-[(4R)-4-methyl-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine | C22H27NO2

(2R)-2-Methyl-2-[(4R)-4-methyl-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID29477

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-Methyl-2-[(4R)-4-methyl-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin [German] [ACD/IUPAC Name]
(2R)-2-Methyl-2-[(4R)-4-methyl-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine [ACD/IUPAC Name]
(2R)-2-Méthyl-2-[(4R)-4-méthyl-2,2-diphényl-1,3-dioxolan-4-yl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 2-methyl-2-[(4R)-4-methyl-2,2-diphenyl-1,3-dioxolan-4-yl]-, (2R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 445.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 194.2±18.2 °C
Index of Refraction: 1.554
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 5.83
ACD/KOC (pH 5.5): 16.49
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 35.36
ACD/KOC (pH 7.4): 99.93
Polar Surface Area: 30 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 310.6±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  5.322
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -8.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2496
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8682  (months      )
   Biowin4 (Primary Survey Model) :   2.9341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1289
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7810
 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):  0.000163 Pa (1.22E-006 mm Hg)
  Log Koa (Koawin est  ): 13.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  5.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.4 
       Mackay model           :  0.596 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9202 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.864E+004
      Log Koc:  4.270 

 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 = 3.041 (BCF = 1100)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.358E+007  hours   (5.658E+005 days)
    Half-Life from Model Lake : 1.481E+008  hours   (6.173E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.000603        2.57         1000       
   Water     6.7             1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  15              1.3e+004     0          
     Persistence Time: 3.33e+003 hr

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