ChemSpider 2D Image | 4-Propoxy-2,5-dimethoxy amphetamine | C14H23NO3

4-Propoxy-2,5-dimethoxy amphetamine

  • Molecular FormulaC14H23NO3
  • Average mass253.337 Da
  • Monoisotopic mass253.167801 Da
  • ChemSpider ID472038

More details:






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

1-(2,5-Dimethoxy-4-propoxyphenyl)-2-propanamin [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxy-4-propoxyphenyl)-2-propanamine [ACD/IUPAC Name]
1-(2,5-Diméthoxy-4-propoxyphényl)-2-propanamine [French] [ACD/IUPAC Name]
1-(2,5-dimethoxy-4-propoxyphenyl)propan-2-amine
4-Propoxy-2,5-dimethoxy amphetamine
Benzeneethanamine, 2,5-dimethoxy-α-methyl-4-propoxy- [ACD/Index Name]
2-(2,5-Dimethoxy-4-propoxy-phenyl)-1-methyl-ethylamine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 359.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 170.0±20.2 °C
Index of Refraction: 1.503
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.68
Polar Surface Area: 54 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 247.8±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000239 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):  1818
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.968E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -7.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2312
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5880
   Biowin6 (MITI Non-Linear Model):   0.4621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8026
 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):  0.0319 Pa (0.000239 mm Hg)
  Log Koa (Koawin est  ): 10.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-005 
       Octanol/air (Koa) model:  0.00441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00339 
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  0.261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.6111 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.011 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6235
      Log Koc:  3.795 

 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 = 1.197 (BCF = 15.74)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.371E+006  hours   (9.88E+004 days)
    Half-Life from Model Lake : 2.587E+007  hours   (1.078E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.00309         1            1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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