ChemSpider 2D Image | N-(4-ethylbenzyl)-N-(2-furylmethyl)amine | C14H17NO

N-(4-ethylbenzyl)-N-(2-furylmethyl)amine

  • Molecular FormulaC14H17NO
  • Average mass215.291 Da
  • Monoisotopic mass215.131012 Da
  • ChemSpider ID739278

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

[(4-ethylphenyl)methyl](furan-2-ylmethyl)amine
[(4-ETHYLPHENYL)METHYL][(FURAN-2-YL)METHYL]AMINE
1-(4-Ethylphenyl)-N-(2-furylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(4-Ethylphenyl)-N-(2-furylmethyl)methanamine [ACD/IUPAC Name]
1-(4-Éthylphényl)-N-(2-furylméthyl)méthanamine [French] [ACD/IUPAC Name]
2-Furanmethanamine, N-[(4-ethylphenyl)methyl]- [ACD/Index Name]
510723-67-8 [RN]
N-(4-ethylbenzyl)-N-(2-furylmethyl)amine
(4-ethylbenzyl)(2-furylmethyl)amine
(4-Ethyl-benzyl)-furan-2-ylmethyl-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04881734 [DBID]
MFCD03724423 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 311.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 142.2±23.7 °C
    Index of Refraction: 1.547
    Molar Refractivity: 65.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.56
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 34.72
    ACD/KOC (pH 7.4): 283.84
    Polar Surface Area: 25 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 207.4±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000204  (Modified Grain method)
    Subcooled liquid VP: 0.000821 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):  282.9
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.043E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -5.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8535
   Biowin2 (Non-Linear Model)     :   0.8373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0042
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1293
 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):  0.109 Pa (0.000821 mm Hg)
  Log Koa (Koawin est  ): 8.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-005 
       Octanol/air (Koa) model:  0.00017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000989 
       Mackay model           :  0.00219 
       Octanol/air (Koa) model:  0.0134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.0129 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.679E+004
      Log Koc:  4.566 

 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 = 2.111 (BCF = 129.2)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5439  hours   (226.6 days)
    Half-Life from Model Lake : 5.945E+004  hours   (2477 days)

 Removal In Wastewater Treatment:
    Total removal:              16.93  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0576          1.37         1000       
   Water     17.5            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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