ChemSpider 2D Image | 3-(2-Furyl)-3-(4-methylphenyl)-N-{4-[(2-methyl-2-propanyl)oxy]benzyl}-1-propanamine | C25H31NO2

3-(2-Furyl)-3-(4-methylphenyl)-N-{4-[(2-methyl-2-propanyl)oxy]benzyl}-1-propanamine

  • Molecular FormulaC25H31NO2
  • Average mass377.519 Da
  • Monoisotopic mass377.235474 Da
  • ChemSpider ID4285122

More details:

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

2-Furanpropanamine, N-[[4-(1,1-dimethylethoxy)phenyl]methyl]-γ-(4-methylphenyl)- [ACD/Index Name]
3-(2-Furyl)-3-(4-methylphenyl)-N-{4-[(2-methyl-2-propanyl)oxy]benzyl}-1-propanamin [German] [ACD/IUPAC Name]
3-(2-Furyl)-3-(4-methylphenyl)-N-{4-[(2-methyl-2-propanyl)oxy]benzyl}-1-propanamine [ACD/IUPAC Name]
3-(2-Furyl)-3-(4-méthylphényl)-N-{4-[(2-méthyl-2-propanyl)oxy]benzyl}-1-propanamine [French] [ACD/IUPAC Name]
3-(furan-2-yl)-3-(4-methylphenyl)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propan-1-amine
395667-40-0 [RN]
AC1NOALJ
AGN-PC-0LMSX8
AKOS022129015
MCULE-4817613200
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 488.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.0±28.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 115.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 4.48
    ACD/KOC (pH 5.5): 13.88
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 44.93
    ACD/KOC (pH 7.4): 139.03
    Polar Surface Area: 34 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 361.3±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-009  (Modified Grain method)
    Subcooled liquid VP: 3.86E-007 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):  0.02931
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -7.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7790
   Biowin2 (Non-Linear Model)     :   0.6075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9694  (months      )
   Biowin4 (Primary Survey Model) :   3.1330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0516
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8398
 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):  5.15E-005 Pa (3.86E-007 mm Hg)
  Log Koa (Koawin est  ): 14.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  42.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.678 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.1425 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.235E+006
      Log Koc:  6.859 

 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 = 4.509 (BCF = 3.23e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.841E+005  hours   (2.017E+004 days)
    Half-Life from Model Lake : 5.281E+006  hours   (2.2E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00732         1.19         1000       
   Water     1.4             1.44e+003    1000       
   Soil      35.2            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 5.12e+003 hr

    Click to predict properties on the Chemicalize site


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