ChemSpider 2D Image | 2-Methoxyamphetamine | C10H15NO

2-Methoxyamphetamine

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID140465

More details:






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

(d,l)-2-Methoxyamphetamine
1-(2-Methoxyphenyl)-2-aminopropane
1-(2-Methoxyphenyl)-2-propanamin [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-2-propanamine [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-2-propanamine [French] [ACD/IUPAC Name]
1-(2-methoxyphenyl)propan-2-amine [ACD/IUPAC Name]
2-Amino-1-(2-methoxyphenyl)propane
2-Amino-1-(o-methoxyphenyl)propane
2-Methoxyamphetamine [Wiki]
Benzeneethanamine, 2-methoxy-α-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01920793 [DBID]
CCRIS 4693 [DBID]
MFCD00869527 [DBID]
NCI60_000307 [DBID]
NSC1139 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-09317]
    • Safety:

      20/21/22 Novochemy [NC-09317]
      20/21/36/37/39 Novochemy [NC-09317]
      GHS07; GHS09 Novochemy [NC-09317]
      H304; H403 Novochemy [NC-09317]
      P261; P262 Biosynth Q-103438
      P332+P313; P305+P351+P338 Novochemy [NC-09317]
      R22 Novochemy [NC-09317]
      Warning Novochemy [NC-09317]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50998
  • Gas Chromatography
    • Retention Index (Kovats):

      1360 (estimated with error: 89) NIST Spectra mainlib_335168, replib_72821, replib_370393
    • Retention Index (Normal Alkane):

      1330.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 15402843; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 246.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 98.1±13.6 °C
Index of Refraction: 1.519
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 35 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 166.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0181  (Modified Grain method)
    Subcooled liquid VP: 0.0277 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):  1.782e+004
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3158.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -5.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0093
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3764
   Biowin6 (MITI Non-Linear Model):   0.2867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3629
 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):  3.69 Pa (0.0277 mm Hg)
  Log Koa (Koawin est  ): 7.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-007 
       Octanol/air (Koa) model:  6.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.93E-005 
       Mackay model           :  6.5E-005 
       Octanol/air (Koa) model:  0.000521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.5361 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.72E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  806
      Log Koc:  2.906 

 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 = 0.714 (BCF = 5.175)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+004  hours   (491.6 days)
    Half-Life from Model Lake : 1.288E+005  hours   (5367 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.168           3.59         1000       
   Water     32.2            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 854 hr




                    

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