ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-N-(4-ethoxybenzyl)ethanamine | C18H21NO3

2-(1,3-Benzodioxol-5-yl)-N-(4-ethoxybenzyl)ethanamine

  • Molecular FormulaC18H21NO3
  • Average mass299.364 Da
  • Monoisotopic mass299.152130 Da
  • ChemSpider ID1512638

More details:






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

(2-Benzo[1,3]dioxol-5-yl-ethyl)-(4-ethoxy-benzyl)-amine
1,3-Benzodioxole-5-ethanamine, N-[(4-ethoxyphenyl)methyl]- [ACD/Index Name]
2-(1,3-Benzodioxol-5-yl)-N-(4-ethoxybenzyl)ethanamin [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-N-(4-ethoxybenzyl)ethanamine [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-N-(4-éthoxybenzyl)éthanamine [French] [ACD/IUPAC Name]
(2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)ethyl)[(4-ethoxyphenyl)methyl]amine
[2-(2H-1,3-benzodioxol-5-yl)ethyl][(4-ethoxyphenyl)methyl]amine
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]ethanamine
2-(Benzo[d][1,3]dioxol-5-yl)-N-(4-ethoxybenzyl)ethanamine
462066-64-4 [RN]
More...

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

BAS 01947743 [DBID]
BIM-0049477.P001 [DBID]
CBMicro_049595 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 183.4±16.8 °C
Index of Refraction: 1.576
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.00
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 3.41
ACD/KOC (pH 7.4): 22.95
Polar Surface Area: 40 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 260.0±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-007  (Modified Grain method)
    Subcooled liquid VP: 5.07E-006 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):  36.36
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.784E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2093
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5056
   Biowin6 (MITI Non-Linear Model):   0.3259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6027
 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):  0.000676 Pa (5.07E-006 mm Hg)
  Log Koa (Koawin est  ): 13.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00444 
       Octanol/air (Koa) model:  6.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.3000 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.19E+004
      Log Koc:  4.857 

 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 = 2.492 (BCF = 310.4)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.733E+007  hours   (3.222E+006 days)
    Half-Life from Model Lake : 8.436E+008  hours   (3.515E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.000112        1.56         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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