ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-N-ethylethanamine | C12H19NO2

2-(3,4-Dimethoxyphenyl)-N-ethylethanamine

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID8926237

More details:






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

2-(3,4-Dimethoxyphenyl)-N-ethylethanamin [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-ethylethanamine [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-éthyléthanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, N-ethyl-3,4-dimethoxy- [ACD/Index Name]
112933-49-0 [RN]
N-ETHYL-2-(3,4-DIMETHOXYPHENYL)ETHYLAMINE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 299.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 124.2±12.6 °C
Index of Refraction: 1.497
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 30 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 212.1±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000869  (Modified Grain method)
    Subcooled liquid VP: 0.00246 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):  8801
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  793.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-009  atm-m3/mole
   Group Method:   3.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.719E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -6.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1202
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5823
   Biowin6 (MITI Non-Linear Model):   0.4994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7746
 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):  0.328 Pa (0.00246 mm Hg)
  Log Koa (Koawin est  ): 8.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-006 
       Octanol/air (Koa) model:  6.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00033 
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.00502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5666 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  948.4
      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 = 0.794 (BCF = 6.218)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2341  hours   (97.55 days)
    Half-Life from Model Lake : 2.566E+004  hours   (1069 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.121           1.95         1000       
   Water     32.2            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 786 hr




                    

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