ChemSpider 2D Image | (4-Ethyl-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine | C14H21NO

(4-Ethyl-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID2232376

More details:






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

(4-Ethyl-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
1-(4-Ethylphenyl)-N-(tetrahydro-2-furanylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(4-Ethylphenyl)-N-(tetrahydro-2-furanylmethyl)methanamine [ACD/IUPAC Name]
1-(4-Éthylphényl)-N-(tétrahydro-2-furanylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-(4-ethylphenyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine
2-Furanmethanamine, N-[(4-ethylphenyl)methyl]tetrahydro- [ACD/Index Name]
436096-83-2 [RN]
N-(4-ethylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)amine
(4-Ethylbenzyl)(tetrahydrofuran-2-ylmethyl)amine
[(4-ethylphenyl)methyl](oxolan-2-ylmethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42246722 [DBID]
BAS 04881771 [DBID]
MFCD03446309 [DBID]
TimTec1_008336 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 327.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 136.7±10.4 °C
Index of Refraction: 1.522
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.63
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 6.35
ACD/KOC (pH 7.4): 55.33
Polar Surface Area: 21 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 219.7±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00019  (Modified Grain method)
    Subcooled liquid VP: 0.000759 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):  803.2
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1330.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.827E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -6.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5043
   Biowin2 (Non-Linear Model)     :   0.1361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1373
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1289
 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):  0.101 Pa (0.000759 mm Hg)
  Log Koa (Koawin est  ): 10.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-005 
       Octanol/air (Koa) model:  0.00253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00107 
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7954 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.301 

 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 = 1.684 (BCF = 48.25)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.9E+005  hours   (1.208E+004 days)
    Half-Life from Model Lake : 3.164E+006  hours   (1.318E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0187          2.36         1000       
   Water     13.7            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.39            8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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