ChemSpider 2D Image | P-METHOXYPHENYL-2-BENZYLAMINOPROPANE | C17H21NO

P-METHOXYPHENYL-2-BENZYLAMINOPROPANE

  • Molecular FormulaC17H21NO
  • Average mass255.355 Da
  • Monoisotopic mass255.162308 Da
  • ChemSpider ID2284370

More details:

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

245759-64-2 [RN]
256-155-1 [EINECS]
43229-65-8 [RN]
Benzeneethanamine, 4-methoxy-a-methyl-N-(phenylmethyl)-
Benzeneethanamine, 4-methoxy-α-methyl-N-(phenylmethyl)- [ACD/Index Name]
MFCD00025847 [MDL number]
N-Benzyl-1-(4-methoxyphenyl)-2-propanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-(4-methoxyphenyl)-2-propanamine [ACD/IUPAC Name]
N-Benzyl-1-(4-méthoxyphényl)-2-propanamine [French] [ACD/IUPAC Name]
N-Benzyl-1-(4-methoxyphenyl)propan-2-amine
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      Treat as potentially harmful. OU Chemical Safety Data (No longer updated) More details

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

Density: 1.0±0.1 g/cm3
Boiling Point: 377.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 160.3±11.8 °C
Index of Refraction: 1.553
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 3.23
ACD/KOC (pH 7.4): 20.37
Polar Surface Area: 21 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 249.2±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-005  (Modified Grain method)
    Subcooled liquid VP: 9.82E-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):  84.64
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.200E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0945
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5483  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0937
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0966
 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):  0.0131 Pa (9.82E-005 mm Hg)
  Log Koa (Koawin est  ): 10.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000229 
       Octanol/air (Koa) model:  0.00543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00821 
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.0674 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.61E+004
      Log Koc:  4.664 

 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 = 2.388 (BCF = 244.2)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.28E+004  hours   (3450 days)
    Half-Life from Model Lake : 9.034E+005  hours   (3.764E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0417          2.02         1000       
   Water     13.9            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  3.36            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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