ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-N-(4-isopropoxybenzyl)-4-phenyl-1-butanamine | C27H31NO3

3-(1,3-Benzodioxol-5-yl)-N-(4-isopropoxybenzyl)-4-phenyl-1-butanamine

  • Molecular FormulaC27H31NO3
  • Average mass417.540 Da
  • Monoisotopic mass417.230408 Da
  • ChemSpider ID2988033

More details:

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

1,3-Benzodioxole-5-propanamine, N-[[4-(1-methylethoxy)phenyl]methyl]-γ-(phenylmethyl)- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-N-(4-isopropoxybenzyl)-4-phenyl-1-butanamin [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-N-(4-isopropoxybenzyl)-4-phenyl-1-butanamine [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-N-(4-isopropoxybenzyl)-4-phényl-1-butanamine [French] [ACD/IUPAC Name]
3-(1,3-benzodioxol-5-yl)-4-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine
3-(1,3-benzodioxol-5-yl)-4-phenyl-N-[4-(propan-2-yloxy)benzyl]butan-1-amine
433691-18-0 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 550.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 240.2±19.6 °C
    Index of Refraction: 1.584
    Molar Refractivity: 124.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 8.36
    ACD/KOC (pH 5.5): 21.25
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 42.84
    ACD/KOC (pH 7.4): 108.90
    Polar Surface Area: 40 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 371.3±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-008 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):  0.01158
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.934E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -9.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3357
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9988  (months      )
   Biowin4 (Primary Survey Model) :   3.3878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1351
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0169
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 17.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  6.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.3979 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.428E+007
      Log Koc:  7.155 

 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 = 4.259 (BCF = 1.816e+004)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.824E+008  hours   (2.01E+007 days)
    Half-Life from Model Lake : 5.263E+009  hours   (2.193E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000552        1.45         1000       
   Water     1.22            1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 6.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement