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ChemSpider 2D Image | 2-(3,4-Dimethoxy-2,5-dimethylphenyl)ethanamine | C12H19NO2

2-(3,4-Dimethoxy-2,5-dimethylphenyl)ethanamine

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID15316842

More details:





Date of deprecation: 11:59, May 12, 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)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(3,4-Dimethoxy-2,5-dimethylphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxy-2,5-dimethylphenyl)ethanamine [ACD/IUPAC Name]
2-(3,4-Diméthoxy-2,5-diméthylphényl)éthanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, 3,4-dimethoxy-2,5-dimethyl- [ACD/Index Name]
72912-19-7 [RN]

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

Density: 1.0±0.0 g/cm3
Boiling Point: 310.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 55.2±0.0 kJ/mol
Flash Point: 154.8±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 62.3±0.0 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.76
Polar Surface Area: 44 Å2
Polarizability: 24.7±0.0 10-24cm3
Surface Tension: 34.8±0.0 dyne/cm
Molar Volume: 206.5±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000331  (Modified Grain method)
    Subcooled liquid VP: 0.00134 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):  6715
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  344.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-009  atm-m3/mole
   Group Method:   1.38E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -6.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2296
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5989
   Biowin6 (MITI Non-Linear Model):   0.4807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 8.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  0.000208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.0164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.6816 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1036
      Log Koc:  3.015 

 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 = 0.900 (BCF = 7.936)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6139  hours   (255.8 days)
    Half-Life from Model Lake : 6.709E+004  hours   (2796 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.0791          1.41         1000       
   Water     29.1            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 843 hr




                    

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