ChemSpider 2D Image | 1-[4-(Benzyloxy)-3-methoxyphenyl]-N-methyl-N-(1-naphthylmethyl)methanamine | C27H27NO2

1-[4-(Benzyloxy)-3-methoxyphenyl]-N-methyl-N-(1-naphthylmethyl)methanamine

  • Molecular FormulaC27H27NO2
  • Average mass397.509 Da
  • Monoisotopic mass397.204193 Da
  • ChemSpider ID1150748

More details:

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

1-[4-(Benzyloxy)-3-methoxyphenyl]-N-methyl-N-(1-naphthylmethyl)methanamin [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-methoxyphenyl]-N-methyl-N-(1-naphthylmethyl)methanamine [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-méthoxyphényl]-N-méthyl-N-(1-naphtylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-Naphthalenemethanamine, N-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]-N-methyl- [ACD/Index Name]
{[4-(BENZYLOXY)-3-METHOXYPHENYL]METHYL}(METHYL)(NAPHTHALEN-1-YLMETHYL)AMINE
{[4-(BENZYLOXY)-3-METHOXYPHENYL]METHYL}(METHYL)[(NAPHTHALEN-1-YL)METHYL]AMINE
1-(3-METHOXY-4-PHENYLMETHOXYPHENYL)-N-METHYL-N-(NAPHTHALEN-1-YLMETHYL)METHANAMINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 163.8±17.3 °C
Index of Refraction: 1.630
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 188.96
ACD/KOC (pH 5.5): 414.48
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 7666.55
ACD/KOC (pH 7.4): 16815.82
Polar Surface Area: 22 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 349.5±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-011  (Modified Grain method)
    Subcooled liquid VP: 9E-009 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):  0.2511
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -9.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7449
   Biowin2 (Non-Linear Model)     :   0.8079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9717  (months      )
   Biowin4 (Primary Survey Model) :   3.1453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2079
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2772
 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):  1.2E-006 Pa (9E-009 mm Hg)
  Log Koa (Koawin est  ): 15.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5 
       Octanol/air (Koa) model:  875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.9031 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.222E+006
      Log Koc:  6.794 

 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 = 3.907 (BCF = 8071)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+008  hours   (7.414E+006 days)
    Half-Life from Model Lake : 1.941E+009  hours   (8.088E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.00215         1.31         1000       
   Water     2.53            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 4.94e+003 hr

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