ChemSpider 2D Image | 1-(3,4-dimethoxyphenyl)ethanamine | C10H15NO2

1-(3,4-dimethoxyphenyl)ethanamine

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID2411028

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

1-(3,4-dimethoxyphenyl)ethan-1-amine
1-(3,4-Dimethoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
1-(3,4-dimethoxyphenyl)ethanamine [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
50919-08-9 [RN]
Benzenemethanamine, 3,4-dimethoxy-α-methyl- [ACD/Index Name]
(1R)-1-(3,4-dimethoxyphenyl)ethanamine [ACD/IUPAC Name]
(R)-1-(3,4-dimethoxyphenyl)ethanamine
(R)-1-(3,4-Dimethoxyphenyl)ethylamine
(S)-1-(3,4-dimethoxyphenyl)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00561923 [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: 272.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 128.2±33.2 °C
    Index of Refraction: 1.515
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): -1.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.57
    Polar Surface Area: 44 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 174.7±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00533  (Modified Grain method)
    Subcooled liquid VP: 0.0111 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):  5.973e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5613.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.128E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -6.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0789
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7838  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6128
   Biowin6 (MITI Non-Linear Model):   0.5831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8775
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 8.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  2.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.00228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9991 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  317.5
      Log Koc:  2.502 

 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 = 0.172 (BCF = 1.484)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.775E+005  hours   (1.156E+004 days)
    Half-Life from Model Lake : 3.028E+006  hours   (1.262E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.031           3.02         1000       
   Water     40.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 986 hr

    Click to predict properties on the Chemicalize site


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