ChemSpider 2D Image | N-(3-Ethoxy-4-propoxybenzyl)-1-propanamine | C15H25NO2

N-(3-Ethoxy-4-propoxybenzyl)-1-propanamine

  • Molecular FormulaC15H25NO2
  • Average mass251.365 Da
  • Monoisotopic mass251.188522 Da
  • ChemSpider ID1577187

More details:

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

Benzenemethanamine, 3-ethoxy-4-propoxy-N-propyl- [ACD/Index Name]
N-(3-Ethoxy-4-propoxybenzyl)-1-propanamin [German] [ACD/IUPAC Name]
N-(3-Ethoxy-4-propoxybenzyl)-1-propanamine [ACD/IUPAC Name]
N-(3-Éthoxy-4-propoxybenzyl)-1-propanamine [French] [ACD/IUPAC Name]
N-(3-ethoxy-4-propoxybenzyl)-N-propylamine
N-(3-Ethoxy-4-propoxybenzyl)propan-1-amine
[(3-ethoxy-4-propoxyphenyl)methyl](propyl)amine
[(3-ethoxy-4-propoxyphenyl)methyl]propylamine
889999-71-7 [RN]
MFCD05270921

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

Density: 1.0±0.1 g/cm3
Boiling Point: 339.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 147.4±13.2 °C
Index of Refraction: 1.492
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.53
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 19.81
Polar Surface Area: 30 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 261.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000276 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):  186
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.158E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0455
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6053
   Biowin6 (MITI Non-Linear Model):   0.5178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9670
 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):  0.0368 Pa (0.000276 mm Hg)
  Log Koa (Koawin est  ): 9.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-005 
       Octanol/air (Koa) model:  0.00135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00294 
       Mackay model           :  0.00648 
       Octanol/air (Koa) model:  0.0976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.5249 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00471 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5950
      Log Koc:  3.775 

 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 = 2.099 (BCF = 125.7)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.785E+004  hours   (1994 days)
    Half-Life from Model Lake : 5.221E+005  hours   (2.176E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0498          1.75         1000       
   Water     15.6            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  1.57            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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