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ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)-N-ethyl-2-propanamine | C13H21NO2

1-(3,4-Dimethoxyphenyl)-N-ethyl-2-propanamine

  • Molecular FormulaC13H21NO2
  • Average mass223.311 Da
  • Monoisotopic mass223.157227 Da
  • ChemSpider ID10814149

More details:





Date of deprecation: 14:29, Nov 7, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1-(3,4-Dimethoxyphenyl)-N-ethyl-2-propanamin [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-N-ethyl-2-propanamine [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-N-éthyl-2-propanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, N-ethyl-3,4-dimethoxy-α-methyl- [ACD/Index Name]

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

Density: 1.0±0.0 g/cm3
Boiling Point: 310.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 55.1±0.0 kJ/mol
Flash Point: 131.1±0.0 °C
Index of Refraction: 1.494
Molar Refractivity: 66.6±0.0 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 30 Å2
Polarizability: 26.4±0.0 10-24cm3
Surface Tension: 31.4±0.0 dyne/cm
Molar Volume: 229.0±0.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000544  (Modified Grain method)
    Subcooled liquid VP: 0.0018 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):  3266
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  411.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.894E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -6.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1135
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4409
   Biowin6 (MITI Non-Linear Model):   0.2855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5032
 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):  0.24 Pa (0.0018 mm Hg)
  Log Koa (Koawin est  ): 8.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  0.000125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000451 
       Mackay model           :  0.000999 
       Octanol/air (Koa) model:  0.0099 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.2415 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1536
      Log Koc:  3.186 

 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 = 1.115 (BCF = 13.04)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.954E+004  hours   (3314 days)
    Half-Life from Model Lake : 8.678E+005  hours   (3.616E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0466          1.79         1000       
   Water     21.2            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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