ChemSpider 2D Image | N-Benzyl-3-(4-isopropoxyphenyl)-4-methyl-1-pentanamine | C22H31NO

N-Benzyl-3-(4-isopropoxyphenyl)-4-methyl-1-pentanamine

  • Molecular FormulaC22H31NO
  • Average mass325.488 Da
  • Monoisotopic mass325.240570 Da
  • ChemSpider ID3020406

More details:

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

Benzenepropanamine, 4-(1-methylethoxy)-γ-(1-methylethyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-(4-isopropoxyphenyl)-4-methyl-1-pentanamin [German] [ACD/IUPAC Name]
N-Benzyl-3-(4-isopropoxyphenyl)-4-methyl-1-pentanamine [ACD/IUPAC Name]
N-Benzyl-3-(4-isopropoxyphényl)-4-méthyl-1-pentanamine [French] [ACD/IUPAC Name]
(3S)-N-benzyl-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine
(3S)-N-benzyl-4-methyl-3-[4-(propan-2-yloxy)phenyl]pentan-1-amine
672899-19-3 [RN]
AC1MXMLD
AGN-PC-0K74S9
BENZYL({4-METHYL-3-[4-(PROPAN-2-YLOXY)PHENYL]PENTYL})AMINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 439.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 195.5±16.2 °C
    Index of Refraction: 1.531
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 12.37
    ACD/KOC (pH 5.5): 28.50
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 103.59
    ACD/KOC (pH 7.4): 238.62
    Polar Surface Area: 21 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 332.8±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-007  (Modified Grain method)
    Subcooled liquid VP: 8.58E-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):  0.2295
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -5.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0611
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0201
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1360
 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):  0.00114 Pa (8.58E-006 mm Hg)
  Log Koa (Koawin est  ): 12.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0865 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3300 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.547E+005
      Log Koc:  5.878 

 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 = 4.337 (BCF = 2.171e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.267E+004  hours   (944.6 days)
    Half-Life from Model Lake : 2.475E+005  hours   (1.031E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0267          1.94         1000       
   Water     2.53            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  65.1            8.1e+003     0          
     Persistence Time: 2.98e+003 hr

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