ChemSpider 2D Image | 3-{(3R,4R)-3,4-Dimethyl-1-[(2E)-3-(2-methylphenyl)-2-propen-1-yl]-4-piperidinyl}phenol | C23H29NO

3-{(3R,4R)-3,4-Dimethyl-1-[(2E)-3-(2-methylphenyl)-2-propen-1-yl]-4-piperidinyl}phenol

  • Molecular FormulaC23H29NO
  • Average mass335.483 Da
  • Monoisotopic mass335.224915 Da
  • ChemSpider ID8016407

  • Double-bond stereo - Double-bond stereo

    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-[(2E)-3-(2-methylphenyl)-2-propen-1-yl]-4-piperidinyl}phenol [German] [ACD/IUPAC Name]
3-{(3R,4R)-3,4-Dimethyl-1-[(2E)-3-(2-methylphenyl)-2-propen-1-yl]-4-piperidinyl}phenol [ACD/IUPAC Name]
3-{(3R,4R)-3,4-Diméthyl-1-[(2E)-3-(2-méthylphényl)-2-propén-1-yl]-4-pipéridinyl}phénol [French] [ACD/IUPAC Name]
Phenol, 3-[(3R,4R)-3,4-dimethyl-1-[(2E)-3-(2-methylphenyl)-2-propen-1-yl]-4-piperidinyl]- [ACD/Index Name]
3-[(3R,4R)-3,4-Dimethyl-1-((E)-3-o-tolyl-allyl)-piperidin-4-yl]-phenol
3-[(3R,4R)-3,4-Dimethyl-1-(3-o-tolyl-allyl)-piperidin-4-yl]-phenol
3-[(3R,4R)-3,4-Dimethyl-1-[(E)-3-(2-methylphenyl)prop-2-enyl]piperidin-4-yl]phenol
3-[3,4-Dimethyl-1-(3-o-tolyl-allyl)-piperidin-4-yl]-phenol
CHEMBL52451
RTI-5989-25

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

Density: 1.0±0.1 g/cm3
Boiling Point: 492.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 238.3±27.4 °C
Index of Refraction: 1.582
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 3.41
ACD/KOC (pH 5.5): 12.05
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 73.72
ACD/KOC (pH 7.4): 260.37
Polar Surface Area: 23 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 321.3±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.9153
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6668 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 :   3.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -8.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3691
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9724  (months      )
   Biowin4 (Primary Survey Model) :   2.8934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0025
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2283
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 15.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.6229 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 243.2229 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.528 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.212E+006
      Log Koc:  6.624 

 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 = 4.264 (BCF = 1.837e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.962E+007  hours   (1.234E+006 days)
    Half-Life from Model Lake : 3.232E+008  hours   (1.347E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.000892        0.858        1000       
   Water     1.68            1.44e+003    1000       
   Soil      44.2            2.88e+003    1000       
   Sediment  54.2            1.3e+004     0          
     Persistence Time: 5.61e+003 hr

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