ChemSpider 2D Image | 3,4-dimethoxyamphetamine | C11H17NO2

3,4-dimethoxyamphetamine

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID8116

More details:






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

1-(3,4-Dimethoxyphenyl)-2-aminopropane
1-(3,4-Dimethoxyphenyl)-2-propanamin [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-2-propanamine [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-2-propanamine [French] [ACD/IUPAC Name]
1-(3,4-dimethoxyphenyl)propan-2-amine
120-26-3 [RN]
204-383-7 [EINECS]
3,4-dimethoxyamphetamine
Benzeneethanamine, 3,4-dimethoxy-α-methyl-
Benzeneethanamine, 3,4-dimethoxy-α-methyl- [ACD/Index Name]
More...

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

EMH5PUB78V [DBID]
UNII:EMH5PUB78V [DBID]
AI3-52686 [DBID]
AIDS014739 [DBID]
AIDS-014739 [DBID]
BRN 0080188 [DBID]
BRN 0080189 [DBID]
C00729 [DBID]
C02066 [DBID]
NCIOpen2_006035 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1550 (estimated with error: 89) NIST Spectra mainlib_248820, replib_365884, replib_378971
    • Retention Index (Linear):

      1537 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 120263; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 120263; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      1580 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 120263; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) 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: 289.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 139.8±30.4 °C
Index of Refraction: 1.512
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 190.8±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) =  1.40
    Log Kow (Exper. database match) =  1.20
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00183  (Modified Grain method)
    Subcooled liquid VP: 0.00477 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):  4.449e+004
       log Kow used: 1.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1756.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (exp database)
  Log Kaw used:  -6.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1269
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4745
   Biowin6 (MITI Non-Linear Model):   0.3644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5568
 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):  0.636 Pa (0.00477 mm Hg)
  Log Koa (Koawin est  ): 8.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-006 
       Octanol/air (Koa) model:  2.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00017 
       Mackay model           :  0.000377 
       Octanol/air (Koa) model:  0.00201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.3880 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  573.7
      Log Koc:  2.759 

 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 = 0.224 (BCF = 1.675)
       log Kow used: 1.20 (expkow database)

 Volatilization from Water:
    Henry LC:  3.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.17E+005  hours   (9042 days)
    Half-Life from Model Lake : 2.368E+006  hours   (9.865E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0382          2.78         1000       
   Water     39.5            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 970 hr




                    

Click to predict properties on the Chemicalize site






Advertisement