ChemSpider 2D Image | 3-Methoxy-4-ethoxyphenethylamine | C11H17NO2

3-Methoxy-4-ethoxyphenethylamine

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID125332

More details:






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

2-(4-ethoxy-3-methoxyphenyl)ethan-1-amine
2-(4-Ethoxy-3-methoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Ethoxy-3-methoxyphenyl)ethanamine [ACD/IUPAC Name]
2-(4-Éthoxy-3-méthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
36377-59-0 [RN]
3-Methoxy-4-ethoxyphenethylamine
4-Ethoxy-3-methoxybenzeneethanamine
Benzeneethanamine, 4-ethoxy-3-methoxy- [ACD/Index Name]
[3-(thiomorpholine-4-carbonyl)phenyl]boronic acid;(3-(Thiomorpholine-4-carbonyl)phenyl)boronic acid
[36377-59-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00079756 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 295.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 144.1±30.4 °C
Index of Refraction: 1.514
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.00
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: 35.9±3.0 dyne/cm
Molar Volume: 190.4±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000917  (Modified Grain method)
    Subcooled liquid VP: 0.00292 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):  2.597e+004
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1047.9 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:   1.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.072E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -6.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.282
      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)    :   0.6236
   Biowin6 (MITI Non-Linear Model):   0.5946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8542
 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):  0.389 Pa (0.00292 mm Hg)
  Log Koa (Koawin est  ): 8.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-006 
       Octanol/air (Koa) model:  4.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000278 
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.00375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0569 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  684.5
      Log Koc:  2.835 

 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 = 0.435 (BCF = 2.722)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5052  hours   (210.5 days)
    Half-Life from Model Lake : 5.523E+004  hours   (2301 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.201           2.98         1000       
   Water     41.3            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 693 hr




                    

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