ChemSpider 2D Image | 25DLK14QZJ | C11H17NO

25DLK14QZJ

  • Molecular FormulaC11H17NO
  • Average mass179.259 Da
  • Monoisotopic mass179.131012 Da
  • ChemSpider ID115164

More details:






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

1-(3-Methoxyphenyl)-N-methyl-2-propanamin [German] [ACD/IUPAC Name]
1-(3-Methoxyphenyl)-N-methyl-2-propanamine [ACD/IUPAC Name]
1-(3-Méthoxyphényl)-N-méthyl-2-propanamine [French] [ACD/IUPAC Name]
124206-66-2 [RN]
25DLK14QZJ
3-methoxy-4-methylamphetamine
3-Methoxymethamphetamine
Benzeneethanamine, 3-methoxy-N,α-dimethyl- [ACD/Index Name]
UNII:25DLK14QZJ
3-MMA

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

Density: 1.0±0.1 g/cm3
Boiling Point: 262.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 106.5±9.8 °C
Index of Refraction: 1.499
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 21 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 188.5±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0179  (Modified Grain method)
    Subcooled liquid VP: 0.0228 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):  6115
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2419.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.904E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0026
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3351
   Biowin6 (MITI Non-Linear Model):   0.2147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2833
 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):  3.04 Pa (0.0228 mm Hg)
  Log Koa (Koawin est  ): 7.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-007 
       Octanol/air (Koa) model:  8.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-005 
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  0.000684 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0364 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1146
      Log Koc:  3.059 

 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 = 1.073 (BCF = 11.82)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5601  hours   (233.4 days)
    Half-Life from Model Lake : 6.121E+004  hours   (2550 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.0916          1.81         1000       
   Water     25.4            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 912 hr




                    

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