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ChemSpider 2D Image | (1r,2r)-(-)-n-methylpseudoephedrine | C11H17NO

(1r,2r)-(-)-n-methylpseudoephedrine

  • Molecular FormulaC11H17NO
  • Average mass179.259 Da
  • Monoisotopic mass179.131012 Da
  • ChemSpider ID4645551
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1r,2r)-(-)-n-methylpseudoephedrine
(1R,2R)-2-(Dimethylamino)-1-phenyl-1-propanol [ACD/IUPAC Name]
(1R,2R)-2-(Dimethylamino)-1-phenyl-1-propanol [German] [ACD/IUPAC Name]
(1R,2R)-2-(Diméthylamino)-1-phényl-1-propanol [French] [ACD/IUPAC Name]
(1R,2R)-2-(Dimethylamino)-1-phenylpropan-1-ol
Benzenemethanol, α-[(1R)-1-(dimethylamino)ethyl]-, (αR)- [ACD/Index Name]
14222-20-9 [RN]
Benzenemethanol, a-[(1R)-1-(dimethylamino)ethyl]-,(aR)-
MFCD00064258 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 251.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 96.9±20.6 °C
Index of Refraction: 1.530
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.43
Polar Surface Area: 23 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 177.7±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) =  0.89
    Log Kow (Exper. database match) =  1.70
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000259  (Modified Grain method)
    MP  (exp database):  87.5 deg C
    Subcooled liquid VP: 0.00103 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):  1.998e+004
       log Kow used: 1.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6199e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.058E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (exp database)
  Log Kaw used:  -8.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7438
   Biowin2 (Non-Linear Model)     :   0.7608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2370
   Biowin6 (MITI Non-Linear Model):   0.1593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7365
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 9.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  0.00158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0062 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.46
      Log Koc:  1.989 

 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 = -0.041 (BCF = 0.9099)
       log Kow used: 1.70 (expkow database)

 Volatilization from Water:
    Henry LC:  1.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.126E+006  hours   (1.719E+005 days)
    Half-Life from Model Lake : 4.501E+007  hours   (1.875E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00201         2.47         1000       
   Water     29              900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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