ChemSpider 2D Image | 3,4-Dimethoxyphenethylamine | C10H15NO2


  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID8114

More details:

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

120-20-7 [RN]
2-(3,4-Dimethoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)ethanamine [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
3,4-Dimethoxy phenethylamine
3,4-Dimethoxyphenethylamine [Wiki]
3,4-Dimethoxyphenethylamine, Pract.
Benzeneethanamine, 3,4-dimethoxy- [ACD/Index Name]

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

AI3-23876 [DBID]
BRN 0474393 [DBID]
MFCD00008188 [DBID]
MLS000515889 [DBID]
NCIOpen2_005995 [DBID]
NSC 16948 [DBID]
NSC141621 [DBID]
NSC16948 [DBID]
NSC26152 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 324.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 132.8±30.4 °C
Index of Refraction: 1.518
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): -2.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 173.9±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) =  0.98
    Log Kow (Exper. database match) =  0.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00261  (Modified Grain method)
    BP  (exp database):  163-165 @ 14 mm Hg deg C
    Subcooled liquid VP: 0.00664 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):  1.217e+005
       log Kow used: 0.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3349.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-009  atm-m3/mole
   Group Method:   1.20E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.114E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (exp database)
  Log Kaw used:  -6.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1336
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6159
   Biowin6 (MITI Non-Linear Model):   0.5887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8282
 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):  0.885 Pa (0.00664 mm Hg)
  Log Koa (Koawin est  ): 7.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E-006 
       Octanol/air (Koa) model:  1.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000122 
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.000995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7131 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  371.1
      Log Koc:  2.569 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6570  hours   (273.7 days)
    Half-Life from Model Lake : 7.178E+004  hours   (2991 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.235           3.18         1000       
   Water     50.2            900          1000       
   Soil      49.4            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 619 hr


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