ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamine | C26H39NO3

N-(3,4-Dimethoxybenzyl)-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamine

  • Molecular FormulaC26H39NO3
  • Average mass413.593 Da
  • Monoisotopic mass413.292999 Da
  • ChemSpider ID2884955

More details:

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

Benzenepropanamine, N-[(3,4-dimethoxyphenyl)methyl]-γ-(3-methylbutyl)-4-(1-methylethoxy)- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamin [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamine [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-3-(4-isopropoxyphényl)-6-méthyl-1-heptanamine [French] [ACD/IUPAC Name]
849034-99-7 [RN]
N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 517.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 234.3±19.6 °C
    Index of Refraction: 1.519
    Molar Refractivity: 125.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 22.80
    ACD/KOC (pH 5.5): 46.13
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 416.35
    ACD/KOC (pH 7.4): 842.14
    Polar Surface Area: 40 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 413.8±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.0194
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.762E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -7.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1549
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0604  (months      )
   Biowin4 (Primary Survey Model) :   3.4571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1915
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0855
 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):  2.08E-005 Pa (1.56E-007 mm Hg)
  Log Koa (Koawin est  ): 15.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  310 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.839 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.1913 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.719E+006
      Log Koc:  6.757 

 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 = 4.579 (BCF = 3.797e+004)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.149E+006  hours   (1.729E+005 days)
    Half-Life from Model Lake : 4.526E+007  hours   (1.886E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00372         1.44         1000       
   Water     1.32            1.44e+003    1000       
   Soil      39.6            2.88e+003    1000       
   Sediment  59.1            1.3e+004     0          
     Persistence Time: 5.67e+003 hr

    Click to predict properties on the Chemicalize site


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