ChemSpider 2D Image | (R)-2,5-Dimethoxy-4-methylamphetamine | C12H19NO2

(R)-2,5-Dimethoxy-4-methylamphetamine

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID9910656
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-2,5-Dimethoxy-4-methylamphetamine
(2R)-1-(2,5-Dimethoxy-4-methylphenyl)-2-propanamin [German] [ACD/IUPAC Name]
(2R)-1-(2,5-Dimethoxy-4-methylphenyl)-2-propanamine [ACD/IUPAC Name]
(2R)-1-(2,5-Diméthoxy-4-méthylphényl)-2-propanamine [French] [ACD/IUPAC Name]
(2R)-1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine
(R)-2-(2,5-Dimethoxy-4-methyl-phenyl)-1-methyl-ethylamine
2-(2,5-Dimethoxy-4-methyl-phenyl)-1-methyl-ethylamine
2,5-DIMETHOXY-4-METHYLAMPHETAMINE
43061-13-8 [RN]
Benzeneethanamine, 2,5-dimethoxy-α,4-dimethyl-, (αR)- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 312.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 156.0±33.8 °C
Index of Refraction: 1.512
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.13
Polar Surface Area: 44 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 207.1±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) =  2.46
    Log Kow (Exper. database match) =  2.24
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000593  (Modified Grain method)
    Subcooled liquid VP: 0.00213 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):  4877
       log Kow used: 2.24 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  561.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.348E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (exp database)
  Log Kaw used:  -6.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1749
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4660
   Biowin6 (MITI Non-Linear Model):   0.3156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2804
 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):  0.284 Pa (0.00213 mm Hg)
  Log Koa (Koawin est  ): 9.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  0.000251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000381 
       Mackay model           :  0.000844 
       Octanol/air (Koa) model:  0.0197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4646 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  948.6
      Log Koc:  2.977 

 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 = 1.025 (BCF = 10.59)
       log Kow used: 2.24 (expkow database)

 Volatilization from Water:
    Henry LC:  4.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.036E+005  hours   (8484 days)
    Half-Life from Model Lake : 2.221E+006  hours   (9.255E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0286          2.43         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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