ChemSpider 2D Image | Tolperisone | C16H23NO

Tolperisone

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID5310

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

(±)-Tolperisone
1-Propanone, 2-methyl-1- (4-methylphenyl)-3-(1-piperidinyl)-
1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)- [ACD/Index Name]
211-976-4 [EINECS]
2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanon [German] [ACD/IUPAC Name]
2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone [ACD/IUPAC Name]
2-Méthyl-1-(4-méthylphényl)-3-(1-pipéridinyl)-1-propanone [French] [ACD/IUPAC Name]
2-Methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one
2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
3298
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F5EOM0LD8E [DBID]
UNII:F5EOM0LD8E [DBID]
88IQ3US5N5 [DBID]
BRN 1285666 [DBID]
DivK1c_000288 [DBID]
KBio1_000288 [DBID]
KBio2_002506 [DBID]
KBio2_005074 [DBID]
KBio2_007642 [DBID]
KBio3_002666 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 373.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 134.4±12.5 °C
Index of Refraction: 1.526
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.18
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 26.66
ACD/KOC (pH 7.4): 177.31
Polar Surface Area: 20 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 244.2±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) =  3.70
    Log Kow (Exper. database match) =  3.65
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-006  (Modified Grain method)
    MP  (exp database):  176-177 deg C
    Subcooled liquid VP: 0.000226 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):  195.2
       log Kow used: 3.65 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  657.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-009  atm-m3/mole
   Group Method:   3.08E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (exp database)
  Log Kaw used:  -6.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4870
   Biowin2 (Non-Linear Model)     :   0.0708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1872
   Biowin6 (MITI Non-Linear Model):   0.0958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2037
 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):  0.0301 Pa (0.000226 mm Hg)
  Log Koa (Koawin est  ): 10.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-005 
       Octanol/air (Koa) model:  0.00275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00358 
       Mackay model           :  0.0079 
       Octanol/air (Koa) model:  0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.5797 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4077
      Log Koc:  3.610 

 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 = 1.271 (BCF = 18.64)
       log Kow used: 3.65 (expkow database)

 Volatilization from Water:
    Henry LC:  3.08E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.978E+005  hours   (1.241E+004 days)
    Half-Life from Model Lake : 3.248E+006  hours   (1.354E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0181          1.94         1000       
   Water     12.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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