ChemSpider 2D Image | 3-[(3R,4R)-3,4-Dimethyl-1-(2-phenylethyl)-4-piperidinyl]phenol | C21H27NO

3-[(3R,4R)-3,4-Dimethyl-1-(2-phenylethyl)-4-piperidinyl]phenol

  • Molecular FormulaC21H27NO
  • Average mass309.445 Da
  • Monoisotopic mass309.209259 Da
  • ChemSpider ID118272
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

3-[(3R,4R)-3,4-Dimethyl-1-(2-phenylethyl)-4-piperidinyl]phenol [ACD/IUPAC Name]
3-[(3R,4R)-3,4-Dimethyl-1-(2-phenylethyl)-4-piperidinyl]phenol [German] [ACD/IUPAC Name]
3-[(3R,4R)-3,4-Diméthyl-1-(2-phényléthyl)-4-pipéridinyl]phénol [French] [ACD/IUPAC Name]
3-[(3R,4R)-3,4-dimethyl-1-(2-phenylethyl)piperidin-4-yl]phenol
Phenol, 3-[(3R,4R)-3,4-dimethyl-1-(2-phenylethyl)-4-piperidinyl]- [ACD/Index Name]
(+)-N-phenethyl trans-3(R),4(R)-dimethyl-4-(3-hydroxyphenyl)piperidine
3-((3R,4R)-3,4-Dimethyl-1-phenethyl-piperidin-4-yl)-phenol
3-(3,4-Dimethyl-1-phenethyl-piperidin-4-yl)-phenol
3-(trans-3,4-dimethyl-1-phenethylpiperidin-4-yl)phenol
654647-95-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LY 106737 [DBID]
LY-106737 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 445.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 208.0±27.4 °C
Index of Refraction: 1.561
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 6.29
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 8.47
ACD/KOC (pH 7.4): 35.01
Polar Surface Area: 23 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 296.8±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-008  (Modified Grain method)
    Subcooled liquid VP: 5.45E-007 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):  10.22
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-011  atm-m3/mole
   Group Method:   3.08E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.211E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -8.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5096
   Biowin2 (Non-Linear Model)     :   0.1144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0519  (months      )
   Biowin4 (Primary Survey Model) :   2.9359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0213
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7085
 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):  7.27E-005 Pa (5.45E-007 mm Hg)
  Log Koa (Koawin est  ): 14.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0413 
       Octanol/air (Koa) model:  25.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.2929 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.381E+006
      Log Koc:  6.140 

 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 = 3.459 (BCF = 2876)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.344E+008  hours   (1.393E+007 days)
    Half-Life from Model Lake : 3.648E+009  hours   (1.52E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       2.97e-005       1.41         1000       
   Water     4.47            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  31.5            1.3e+004     0          
     Persistence Time: 4.11e+003 hr




                    

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