ChemSpider 2D Image | 3-(4-Methoxyphenyl)-4-methyl-N-(1-phenylethyl)-1-pentanamine | C21H29NO

3-(4-Methoxyphenyl)-4-methyl-N-(1-phenylethyl)-1-pentanamine

  • Molecular FormulaC21H29NO
  • Average mass311.461 Da
  • Monoisotopic mass311.224915 Da
  • ChemSpider ID3518960

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

3-(4-Methoxyphenyl)-4-methyl-N-(1-phenylethyl)-1-pentanamin [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-4-methyl-N-(1-phenylethyl)-1-pentanamine [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-4-méthyl-N-(1-phényléthyl)-1-pentanamine [French] [ACD/IUPAC Name]
Benzenepropanamine, 4-methoxy-γ-(1-methylethyl)-N-(1-phenylethyl)- [ACD/Index Name]
(3R)-3-(4-methoxyphenyl)-4-methyl-N-[(1R)-1-phenylethyl]pentan-1-amine
(3S)-3-(4-methoxyphenyl)-4-methyl-N-[(1R)-1-phenylethyl]pentan-1-amine
(3S)-3-(4-methoxyphenyl)-4-methyl-N-[(1S)-1-phenylethyl]pentan-1-amine
[3-(4-methoxyphenyl)-4-methyl-pentyl]-(1-phenylethyl)amine
3-(4-methoxyphenyl)-4-methyl-N-(1-phenylethyl)pentan-1-amine
673439-32-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 422.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 186.9±16.2 °C
Index of Refraction: 1.533
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 6.10
ACD/KOC (pH 5.5): 17.23
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 55.37
ACD/KOC (pH 7.4): 156.37
Polar Surface Area: 21 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 316.7±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-006  (Modified Grain method)
    Subcooled liquid VP: 1.64E-005 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):  0.7298
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.030E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -5.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0678
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4243  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1183
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0703
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 11.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2950 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.376E+005
      Log Koc:  5.641 

 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 = 3.959 (BCF = 9089)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.944E+004  hours   (1227 days)
    Half-Life from Model Lake : 3.213E+005  hours   (1.339E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.0291          1.97         1000       
   Water     3.73            900          1000       
   Soil      37.5            1.8e+003     1000       
   Sediment  58.7            8.1e+003     0          
     Persistence Time: 2.65e+003 hr




                    

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