ChemSpider 2D Image | N-Benzyl-3-(2-furyl)-3-(4-methylphenyl)-1-propanamine | C21H23NO

N-Benzyl-3-(2-furyl)-3-(4-methylphenyl)-1-propanamine

  • Molecular FormulaC21H23NO
  • Average mass305.413 Da
  • Monoisotopic mass305.177979 Da
  • ChemSpider ID2752516

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

2-Furanpropanamine, γ-(4-methylphenyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-(2-furyl)-3-(4-methylphenyl)-1-propanamin [German] [ACD/IUPAC Name]
N-Benzyl-3-(2-furyl)-3-(4-methylphenyl)-1-propanamine [ACD/IUPAC Name]
N-Benzyl-3-(2-furyl)-3-(4-méthylphényl)-1-propanamine [French] [ACD/IUPAC Name]
N-Benzyl-3-(2-furyl)-3-(4-methylphenyl)propan-1-amine
(3R)-N-benzyl-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine
(3S)-N-benzyl-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine
374918-26-0 [RN]
AC1MR5Y4
AGN-PC-0K913S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AL-281/41668139 [DBID]
EU-0015494 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 426.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 211.9±28.7 °C
    Index of Refraction: 1.572
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 2.28
    ACD/KOC (pH 5.5): 8.63
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 28.38
    ACD/KOC (pH 7.4): 107.60
    Polar Surface Area: 25 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 287.7±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-007  (Modified Grain method)
    Subcooled liquid VP: 5.5E-006 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):  1.356
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.632E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -6.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9934
   Biowin2 (Non-Linear Model)     :   0.9391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0103
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3221
 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):  0.000733 Pa (5.5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00409 
       Octanol/air (Koa) model:  0.213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.3609 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.497E+006
      Log Koc:  6.398 

 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 = 3.748 (BCF = 5596)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.019E+004  hours   (2508 days)
    Half-Life from Model Lake : 6.568E+005  hours   (2.737E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.0212          1.33         1000       
   Water     4.96            900          1000       
   Soil      42.8            1.8e+003     1000       
   Sediment  52.2            8.1e+003     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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