ChemSpider 2D Image | 2-[2-Methoxy-5-(3-phenylpropyl)phenyl]ethanamine | C18H23NO

2-[2-Methoxy-5-(3-phenylpropyl)phenyl]ethanamine

  • Molecular FormulaC18H23NO
  • Average mass269.381 Da
  • Monoisotopic mass269.177979 Da
  • ChemSpider ID8440578

More details:

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

2-[2-Methoxy-5-(3-phenylpropyl)phenyl]ethanamin [German] [ACD/IUPAC Name]
2-[2-Methoxy-5-(3-phenylpropyl)phenyl]ethanamine [ACD/IUPAC Name]
2-[2-Méthoxy-5-(3-phénylpropyl)phényl]éthanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, 2-methoxy-5-(3-phenylpropyl)- [ACD/Index Name]
2-[2-Methoxy-5-(3-phenyl-propyl)-phenyl]-ethylamine
CHEMBL326565

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

Density: 1.0±0.1 g/cm3
Boiling Point: 394.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 183.7±18.4 °C
Index of Refraction: 1.565
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 7.21
Polar Surface Area: 35 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 260.0±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-006  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  19.82
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-009  atm-m3/mole
   Group Method:   7.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.130E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -6.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1971
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1371
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2532
 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):  0.00284 Pa (2.13E-005 mm Hg)
  Log Koa (Koawin est  ): 11.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.0364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0368 
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  0.744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1365 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.21E+005
      Log Koc:  5.083 

 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 = 2.885 (BCF = 767.6)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.331E+005  hours   (5546 days)
    Half-Life from Model Lake : 1.452E+006  hours   (6.051E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0357          3.46         1000       
   Water     10.9            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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