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ChemSpider 2D Image | Pseudoephedrine | C10H15NO

Pseudoephedrine

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID6761
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(+)-pseudoephedrine
(+)-ψ-Ephedrine
(1S,2S)-(+)-pseudoephedrine
(1S,2S)-2-(Methylamino)-1-phenyl-1-propanol [ACD/IUPAC Name]
(1S,2S)-2-(Methylamino)-1-phenyl-1-propanol [German] [ACD/IUPAC Name]
(1S,2S)-2-(Méthylamino)-1-phényl-1-propanol [French] [ACD/IUPAC Name]
(1S,2S)-2-(Methylamino)-1-phenylpropan-1-ol
(1S,2S)-2-Methylamino-1-phenyl-1-propanol
(1S,2S)-2-methylamino-1-phenyl-propan-1-ol
(1S,2S)-Ephedrine
More...

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

1061 [DBID]
7CUC9DDI9F [DBID]
UL5800000 [DBID]
287636_ALDRICH [DBID]
649031_ALDRICH [DBID]
82545_FLUKA [DBID]
Afrinol; Benylin Decongestant; Cenafed; Decofed; Dimetapp Decongestant; Eltor 120; Genaphed; Maxenal; Myfedrine; Robidrine; Sudafed Decongestant [DBID]
AIDS011904 [DBID]
AIDS-011904 [DBID]
BB_NC-1383 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Amine; Drug; Food Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D4555
    • Safety:

      R01BA02 Wikidata Q263958
    • Chemical Class:

      A member of the class of the class of phenylethanolamines that is (1<stereo>S</stereo>)-2-(methylamino)-1-phenylethan-1-ol in which the <ital>pro</ital>-<stereo>S</stereo> hydrogen at position 2 is re placed by a methyl group. ChEBI CHEBI:51209
      A member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is re; placed by a methyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51209

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

Density: 1.0±0.1 g/cm3
Boiling Point: 255.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 89.3±8.7 °C
Index of Refraction: 1.529
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 32 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 162.7±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) =  0.68
    Log Kow (Exper. database match) =  0.89
       Exper. Ref:  Kril,MB & Fung,HL (1990)
    Log Kow (Exper. database match) =  1.13
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    MP  (exp database):  40 deg C
    BP  (exp database):  225 deg C
    Subcooled liquid VP: 0.0147 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):  7.148e+004
       log Kow used: 1.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.36e+004 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6425e+005 mg/L
    Wat Sol (Exper. database match) =  63600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.255E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (exp database)
  Log Kaw used:  -8.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1095
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3965
   Biowin6 (MITI Non-Linear Model):   0.3268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5953
 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):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 9.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  0.000935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.0696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7414 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.2
      Log Koc:  1.915 

 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 = -0.480 (BCF = 0.3312)
       log Kow used: 1.13 (expkow database)

 Volatilization from Water:
    Henry LC:  8.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.701E+006  hours   (3.625E+005 days)
    Half-Life from Model Lake : 9.492E+007  hours   (3.955E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0019          2.57         1000       
   Water     33.5            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr




                    

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