ChemSpider 2D Image | Tapentadol | C14H23NO

Tapentadol

  • Molecular FormulaC14H23NO
  • Average mass221.339 Da
  • Monoisotopic mass221.177963 Da
  • ChemSpider ID8013742
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

175591-23-8 [RN]
3-[(2R,3R)-1-(Dimethylamino)-2-methyl-3-pentanyl]phenol [German] [ACD/IUPAC Name]
3-[(2R,3R)-1-(Dimethylamino)-2-methyl-3-pentanyl]phenol [ACD/IUPAC Name]
3-[(2R,3R)-1-(Diméthylamino)-2-méthyl-3-pentanyl]phénol [French] [ACD/IUPAC Name]
tapentadol [Spanish] [INN]
tapentadol [French] [INN]
tapentadolum [Latin] [INN]
тапентадол [Russian] [INN]
تابانتادول [Arabic] [INN]
More...

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

8216 [DBID]
H8A007M585 [DBID]
UNII:H8A007M585 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 323.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 134.2±21.8 °C
Index of Refraction: 1.518
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.28
Polar Surface Area: 23 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 228.1±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.000421 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):  1161
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2381.7 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 :   1.27E-009  atm-m3/mole
   Group Method:   1.86E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.985E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -7.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.2949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1060
   Biowin6 (MITI Non-Linear Model):   0.0669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0533
 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):  0.0561 Pa (0.000421 mm Hg)
  Log Koa (Koawin est  ): 10.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-005 
       Octanol/air (Koa) model:  0.0176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00426 
       Octanol/air (Koa) model:  0.584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.7749 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.822E+004
      Log Koc:  4.261 

 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 = 2.053 (BCF = 112.9)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.683E+005  hours   (1.951E+004 days)
    Half-Life from Model Lake : 5.109E+006  hours   (2.129E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0114          1.55         1000       
   Water     12.6            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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