ChemSpider 2D Image | N-[1-(2-Furyl)-2-phenylethyl]-4-methoxyaniline | C19H19NO2

N-[1-(2-Furyl)-2-phenylethyl]-4-methoxyaniline

  • Molecular FormulaC19H19NO2
  • Average mass293.360 Da
  • Monoisotopic mass293.141571 Da
  • ChemSpider ID2402727

More details:






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

(1-Furan-2-yl-2-phenyl-ethyl)-(4-methoxy-phenyl)-amine
2-Furanmethanamine, N-(4-methoxyphenyl)-α-(phenylmethyl)- [ACD/Index Name]
436087-20-6 [RN]
N-(1-(furan-2-yl)-2-phenylethyl)-4-methoxyaniline
N-[1-(2-Furyl)-2-phenylethyl]-4-methoxyanilin [German] [ACD/IUPAC Name]
N-[1-(2-Furyl)-2-phenylethyl]-4-methoxyaniline [ACD/IUPAC Name]
N-[1-(2-Furyl)-2-phényléthyl]-4-méthoxyaniline [French] [ACD/IUPAC Name]
(1-(2-furyl)-2-phenylethyl)(4-methoxyphenyl)amine
(1-Furan-2-yl-2-phenyl-ethyl)-(4-methoxy-phenyl)-a
(1-furan-2-yl-2-phenyl-ethyl)-(4-methoxyphenyl)-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04444744 [DBID]
MFCD03446188 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 412.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.1±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1095.84
ACD/KOC (pH 5.5): 5026.20
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1247.44
ACD/KOC (pH 7.4): 5721.54
Polar Surface Area: 34 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 254.3±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-005 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):  1.56
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95338 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.702E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -7.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6888
   Biowin2 (Non-Linear Model)     :   0.8264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0895
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3590
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9995 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.031E+004
      Log Koc:  4.847 

 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 = 2.847 (BCF = 703.8)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.708E+005  hours   (1.962E+004 days)
    Half-Life from Model Lake : 5.136E+006  hours   (2.14E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0124          1.58         1000       
   Water     10.7            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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