ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-3-(4-isopropoxyphenyl)-4-methyl-1-pentanamine | C24H35NO3

N-(3,4-Dimethoxybenzyl)-3-(4-isopropoxyphenyl)-4-methyl-1-pentanamine

  • Molecular FormulaC24H35NO3
  • Average mass385.540 Da
  • Monoisotopic mass385.261688 Da
  • ChemSpider ID2237934

More details:

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

Benzenepropanamine, N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylethoxy)-γ-(1-methylethyl)- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-3-(4-isopropoxyphenyl)-4-methyl-1-pentanamin [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-3-(4-isopropoxyphenyl)-4-methyl-1-pentanamine [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-3-(4-isopropoxyphényl)-4-méthyl-1-pentanamine [French] [ACD/IUPAC Name]
(3,4-dimethoxybenzyl)[3-(4-isopropoxyphenyl)-4-methylpentyl]amine
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine
672891-71-3 [RN]
AC1MGR3E
AGN-PC-0K7DHS
CHEMBL1424307
More...

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

MLS000582171 [DBID]
SMR000200706 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 493.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 221.0±18.2 °C
    Index of Refraction: 1.523
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 5.49
    ACD/KOC (pH 5.5): 16.68
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 103.34
    ACD/KOC (pH 7.4): 314.23
    Polar Surface Area: 40 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 380.8±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  0.1997
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.004E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1682
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1224  (months      )
   Biowin4 (Primary Survey Model) :   3.4976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1761
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0336
 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):  7.89E-005 Pa (5.92E-007 mm Hg)
  Log Koa (Koawin est  ): 14.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.038 
       Octanol/air (Koa) model:  57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.3652 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.716E+006
      Log Koc:  6.235 

 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 = 4.063 (BCF = 1.157e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.053E+006  hours   (2.939E+005 days)
    Half-Life from Model Lake : 7.694E+007  hours   (3.206E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.00104         1.46         1000       
   Water     2.03            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 5.39e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement