ChemSpider 2D Image | Etafedrine | C12H19NO

Etafedrine

  • Molecular FormulaC12H19NO
  • Average mass193.285 Da
  • Monoisotopic mass193.146667 Da
  • ChemSpider ID85308
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,2S)-2-[Ethyl(methyl)amino]-1-phenyl-1-propanol [ACD/IUPAC Name]
(1R,2S)-2-[Ethyl(methyl)amino]-1-phenyl-1-propanol [German] [ACD/IUPAC Name]
(1R,2S)-2-[Éthyl(méthyl)amino]-1-phényl-1-propanol [French] [ACD/IUPAC Name]
(1r,2s)-2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
1734
231-677-2 [EINECS]
2Y6VQU63E8
48141-64-6 [RN]
Benzenemethanol, α-[(1S)-1-(ethylmethylamino)ethyl]-, (αR)- [ACD/Index Name]
Etafedrine [INN] [Wiki]
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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: 294.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 104.5±20.6 °C
Index of Refraction: 1.526
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.02
Polar Surface Area: 23 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 194.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000236  (Modified Grain method)
    Subcooled liquid VP: 0.000373 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):  3.162e+004
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50721 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 :   2.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -7.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7371
   Biowin2 (Non-Linear Model)     :   0.7227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2447
   Biowin6 (MITI Non-Linear Model):   0.1626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7105
 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):  0.0497 Pa (0.000373 mm Hg)
  Log Koa (Koawin est  ): 9.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-005 
       Octanol/air (Koa) model:  0.000585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00217 
       Mackay model           :  0.0048 
       Octanol/air (Koa) model:  0.0447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5949 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.3
      Log Koc:  2.275 

 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 = -0.283 (BCF = 0.5208)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.23E+006  hours   (1.346E+005 days)
    Half-Life from Model Lake : 3.524E+007  hours   (1.468E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00294         2.3          1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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