ChemSpider 2D Image | (3R,4S)-Picenadol | C16H25NO

(3R,4S)-Picenadol

  • Molecular FormulaC16H25NO
  • Average mass247.376 Da
  • Monoisotopic mass247.193619 Da
  • ChemSpider ID47943
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,4S)-Picenadol
3-[(3R,4S)-1,3-Dimethyl-4-propyl-4-piperidinyl]phenol [ACD/IUPAC Name]
3-[(3R,4S)-1,3-Dimethyl-4-propyl-4-piperidinyl]phenol [German] [ACD/IUPAC Name]
3-[(3R,4S)-1,3-Diméthyl-4-propyl-4-pipéridinyl]phénol [French] [ACD/IUPAC Name]
79201-85-7 [RN]
Phenol, 3-[(3R,4S)-1,3-dimethyl-4-propyl-4-piperidinyl]- [ACD/Index Name]
picenadol [INN]
Picenadolum [Latin]

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

UNII-TV3535QWTJ [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 359.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 155.9±26.5 °C
Index of Refraction: 1.515
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.36
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 6.87
ACD/KOC (pH 7.4): 45.52
Polar Surface Area: 23 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 252.6±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-006  (Modified Grain method)
    Subcooled liquid VP: 4.3E-005 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):  163.3
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  507.12 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 :   9.83E-010  atm-m3/mole
   Group Method:   2.45E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.631E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -7.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3564
   Biowin2 (Non-Linear Model)     :   0.0282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2419  (months      )
   Biowin4 (Primary Survey Model) :   3.0891  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2277
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3813
 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):  0.00573 Pa (4.3E-005 mm Hg)
  Log Koa (Koawin est  ): 11.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000523 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0185 
       Mackay model           :  0.0402 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.4417 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.512E+004
      Log Koc:  4.814 

 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 = 2.693 (BCF = 493.5)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.759E+006  hours   (1.566E+005 days)
    Half-Life from Model Lake :   4.1E+007  hours   (1.708E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00109         1.51         1000       
   Water     7.98            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.39            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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