ChemSpider 2D Image | N-[4-(Benzyloxy)-3-methoxybenzyl]-N-methyl-2-phenylethanamine | C24H27NO2

N-[4-(Benzyloxy)-3-methoxybenzyl]-N-methyl-2-phenylethanamine

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID1152797

More details:






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

Benzeneethanamine, N-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]-N-methyl- [ACD/Index Name]
N-[4-(Benzyloxy)-3-methoxybenzyl]-N-methyl-2-phenylethanamin [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)-3-methoxybenzyl]-N-methyl-2-phenylethanamine [ACD/IUPAC Name]
N-[4-(Benzyloxy)-3-méthoxybenzyl]-N-méthyl-2-phényléthanamine [French] [ACD/IUPAC Name]
{[4-(BENZYLOXY)-3-METHOXYPHENYL]METHYL}(METHYL)(2-PHENYLETHYL)AMINE
N-[(3-METHOXY-4-PHENYLMETHOXYPHENYL)METHYL]-N-METHYL-2-PHENYLETHANAMINE

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

MLS000576079 [DBID]
SMR000185820 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 485.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 148.1±17.3 °C
Index of Refraction: 1.584
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 11.40
ACD/KOC (pH 5.5): 31.99
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 438.75
ACD/KOC (pH 7.4): 1231.01
Polar Surface Area: 22 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 331.9±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-009  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  2.489
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -8.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9449
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9985  (months      )
   Biowin4 (Primary Survey Model) :   3.1337  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0677
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9566
 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):  3.73E-005 Pa (2.8E-007 mm Hg)
  Log Koa (Koawin est  ): 13.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  8.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2221 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+006
      Log Koc:  6.005 

 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 = 3.208 (BCF = 1615)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+007  hours   (5.194E+005 days)
    Half-Life from Model Lake :  1.36E+008  hours   (5.666E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.00155         1.71         1000       
   Water     5.95            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  21.6            1.3e+004     0          
     Persistence Time: 3.51e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement