ChemSpider 2D Image | (4-Ethoxy-benzyl)-furan-2-ylmethyl-amine | C14H17NO2

(4-Ethoxy-benzyl)-furan-2-ylmethyl-amine

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID696085

More details:






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

(4-Ethoxy-benzyl)-furan-2-ylmethyl-amine
[(4-ethoxyphenyl)methyl][(furan-2-yl)methyl]amine
1-(4-Ethoxyphenyl)-N-(2-furylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(4-Ethoxyphenyl)-N-(2-furylmethyl)methanamine [ACD/IUPAC Name]
1-(4-Éthoxyphényl)-N-(2-furylméthyl)méthanamine [French] [ACD/IUPAC Name]
2-Furanmethanamine, N-[(4-ethoxyphenyl)methyl]- [ACD/Index Name]
436096-81-0 [RN]
N-[(4-Ethoxyphenyl)methyl]-2-furanmethanamine
(4-ethoxybenzyl)(2-furylmethyl)amine
(4-ethoxybenzyl)-furan-2-ylmethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04881756 [DBID]
MFCD03446306 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 335.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 156.9±23.7 °C
Index of Refraction: 1.540
Molar Refractivity: 67.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.42
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 18.70
ACD/KOC (pH 7.4): 174.07
Polar Surface Area: 34 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 215.1±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000393 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):  581.6
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  257.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.773E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -6.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9232
   Biowin2 (Non-Linear Model)     :   0.9562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2485
   Biowin6 (MITI Non-Linear Model):   0.1118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4551
 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):  0.0524 Pa (0.000393 mm Hg)
  Log Koa (Koawin est  ): 9.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E-005 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00206 
       Mackay model           :  0.00456 
       Octanol/air (Koa) model:  0.0788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.3809 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.543E+004
      Log Koc:  4.188 

 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 = 1.752 (BCF = 56.52)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+005  hours   (4365 days)
    Half-Life from Model Lake : 1.143E+006  hours   (4.762E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0295          1.2          1000       
   Water     15.8            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.543           8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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