ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-N,N-dimethyl-2-propanamine | C13H21NO2

1-(2,5-Dimethoxyphenyl)-N,N-dimethyl-2-propanamine

  • Molecular FormulaC13H21NO2
  • Average mass223.311 Da
  • Monoisotopic mass223.157227 Da
  • ChemSpider ID102516

More details:

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

1-(2,5-Dimethoxyphenyl)-N,N-dimethyl-2-propanamin [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-N,N-dimethyl-2-propanamine [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-N,N-diméthyl-2-propanamine [French] [ACD/IUPAC Name]
1-(2,5-dimethoxyphenyl)-N,N-dimethylpropan-2-amine
67707-78-2 [RN]
Benzeneethanamine, 2,5-dimethoxy-N,N,α-trimethyl- [ACD/Index Name]
(±)[2-(2,5-Dimethoxy-phenyl)-1-methyl-ethyl]-dimethyl-amine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 304.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 95.7±13.7 °C
Index of Refraction: 1.499
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.25
Polar Surface Area: 22 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 227.4±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00153  (Modified Grain method)
    Subcooled liquid VP: 0.00367 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):  2049
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  456.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.194E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -6.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7545
   Biowin2 (Non-Linear Model)     :   0.9363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2737
   Biowin6 (MITI Non-Linear Model):   0.1321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8545
 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):  0.489 Pa (0.00367 mm Hg)
  Log Koa (Koawin est  ): 8.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E-006 
       Octanol/air (Koa) model:  0.000128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000221 
       Mackay model           :  0.00049 
       Octanol/air (Koa) model:  0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.9176 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  987.4
      Log Koc:  2.995 

 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 = 1.298 (BCF = 19.84)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.808E+004  hours   (2003 days)
    Half-Life from Model Lake : 5.246E+005  hours   (2.186E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.0558          1.83         1000       
   Water     19.6            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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