ChemSpider 2D Image | N,N-Dimethyl-2-(3,4,5-trimethoxyphenoxy)ethanamine | C13H21NO4

N,N-Dimethyl-2-(3,4,5-trimethoxyphenoxy)ethanamine

  • Molecular FormulaC13H21NO4
  • Average mass255.310 Da
  • Monoisotopic mass255.147064 Da
  • ChemSpider ID2293766

More details:

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

Ethanamine, N,N-dimethyl-2-(3,4,5-trimethoxyphenoxy)- [ACD/Index Name]
N,N-Dimethyl-2-(3,4,5-trimethoxyphenoxy)ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-(3,4,5-trimethoxyphenoxy)ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-(3,4,5-triméthoxyphénoxy)éthanamine [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 346.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 100.2±25.1 °C
Index of Refraction: 1.495
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.58
Polar Surface Area: 40 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 242.2±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000483 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):  1.809e+004
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  795.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-011  atm-m3/mole
   Group Method:   1.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -8.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9484
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1477  (months      )
   Biowin4 (Primary Survey Model) :   3.4999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7660
   Biowin6 (MITI Non-Linear Model):   0.6905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0634
 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):  0.0644 Pa (0.000483 mm Hg)
  Log Koa (Koawin est  ): 10.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-005 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00168 
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.4279 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.969 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3519
      Log Koc:  3.546 

 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 = 0.287 (BCF = 1.937)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      822.3  hours   (34.26 days)
    Half-Life from Model Lake :       9104  hours   (379.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.06            0.832        1000       
   Water     47.8            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 747 hr

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