ChemSpider 2D Image | 1-[(3,4-Dimethoxybenzyl)oxy]-3-{[2-(dimethylamino)ethyl]amino}-2-propanol | C16H28N2O4

1-[(3,4-Dimethoxybenzyl)oxy]-3-{[2-(dimethylamino)ethyl]amino}-2-propanol

  • Molecular FormulaC16H28N2O4
  • Average mass312.405 Da
  • Monoisotopic mass312.204895 Da
  • ChemSpider ID10827285

More details:






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

1-[(3,4-Dimethoxybenzyl)oxy]-3-{[2-(dimethylamino)ethyl]amino}-2-propanol [ACD/IUPAC Name]
1-[(3,4-Dimethoxybenzyl)oxy]-3-{[2-(dimethylamino)ethyl]amino}-2-propanol [German] [ACD/IUPAC Name]
1-[(3,4-Diméthoxybenzyl)oxy]-3-{[2-(diméthylamino)éthyl]amino}-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[(3,4-dimethoxyphenyl)methoxy]-3-[[2-(dimethylamino)ethyl]amino]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 224.0±28.7 °C
Index of Refraction: 1.516
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): -2.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 289.6±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-007 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):  2.533e+005
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-018  atm-m3/mole
   Group Method:   3.46E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -16.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6226
   Biowin2 (Non-Linear Model)     :   0.4120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4018
   Biowin6 (MITI Non-Linear Model):   0.1050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5037
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 15.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.5797 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.37
      Log Koc:  1.549 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.991E+014  hours   (1.246E+013 days)
    Half-Life from Model Lake : 3.263E+015  hours   (1.359E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.95e-010       1.09         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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