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ChemSpider 2D Image | 2-Methyl-1,1-diphenyl-3-(1-piperidinyl)-1-propanol | C21H27NO

2-Methyl-1,1-diphenyl-3-(1-piperidinyl)-1-propanol

  • Molecular FormulaC21H27NO
  • Average mass309.445 Da
  • Monoisotopic mass309.209259 Da
  • ChemSpider ID133082

More details:

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

1-Piperidinepropanol, β-methyl-α,α-diphenyl- [ACD/Index Name]
2-Methyl-1,1-diphenyl-3-(1-piperidinyl)-1-propanol [ACD/IUPAC Name]
2-Methyl-1,1-diphenyl-3-(1-piperidinyl)-1-propanol [German] [ACD/IUPAC Name]
2-Méthyl-1,1-diphényl-3-(1-pipéridinyl)-1-propanol [French] [ACD/IUPAC Name]
2-Methyl-1,1-diphenyl-3-(piperidin-1-yl)propan-1-ol
1-Piperidinepropanol, α,α-diphenyl-β-methyl-
2260-36-8 [RN]
2-METHYL-1,1-DIPHENYL-3-(PIPERIDIN-1-YL)-1-PROPANOL
77202-78-9 [RN]
α,α-Diphenyl-β-methyl-1-piperidinepropanol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 467.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 228.0±27.4 °C
Index of Refraction: 1.569
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.17
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 16.63
Polar Surface Area: 23 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 290.6±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-009  (Modified Grain method)
    Subcooled liquid VP: 7.74E-008 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):  12.02
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -9.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4672
   Biowin2 (Non-Linear Model)     :   0.1501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0924  (months      )
   Biowin4 (Primary Survey Model) :   2.9696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0457
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9104
 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):  1.03E-005 Pa (7.74E-008 mm Hg)
  Log Koa (Koawin est  ): 13.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2576 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.917E+004
      Log Koc:  4.692 

 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 = 2.872 (BCF = 744.8)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.905E+007  hours   (2.044E+006 days)
    Half-Life from Model Lake :  5.35E+008  hours   (2.229E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00121         2.13         1000       
   Water     7.43            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  10.1            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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