ChemSpider 2D Image | N-[3-Ethoxy-4-(1-naphthylmethoxy)benzyl]-2-methylaniline | C27H27NO2

N-[3-Ethoxy-4-(1-naphthylmethoxy)benzyl]-2-methylaniline

  • Molecular FormulaC27H27NO2
  • Average mass397.509 Da
  • Monoisotopic mass397.204193 Da
  • ChemSpider ID1384311

More details:

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

Benzenemethanamine, 3-ethoxy-N-(2-methylphenyl)-4-(1-naphthalenylmethoxy)- [ACD/Index Name]
N-[3-Ethoxy-4-(1-naphthylmethoxy)benzyl]-2-methylanilin [German] [ACD/IUPAC Name]
N-[3-Ethoxy-4-(1-naphthylmethoxy)benzyl]-2-methylaniline [ACD/IUPAC Name]
N-[3-Éthoxy-4-(1-naphtylméthoxy)benzyl]-2-méthylaniline [French] [ACD/IUPAC Name]
664315-81-5 [RN]
AC1LWH23
AGN-PC-0K8UKO
DNEXRTXCYDHCHQ-UHFFFAOYSA-N
MCULE-7314235831
MolPort-002-813-469
More...

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

AH-487/41801253 [DBID]
ZINC02093756 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 573.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 244.0±18.2 °C
    Index of Refraction: 1.647
    Molar Refractivity: 125.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 6.24
    ACD/BCF (pH 5.5): 32197.77
    ACD/KOC (pH 5.5): 58366.97
    ACD/LogD (pH 7.4): 6.24
    ACD/BCF (pH 7.4): 32748.01
    ACD/KOC (pH 7.4): 59364.41
    Polar Surface Area: 30 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 345.2±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-011  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  0.007353
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017542 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.404E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6430
   Biowin2 (Non-Linear Model)     :   0.6296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9947  (months      )
   Biowin4 (Primary Survey Model) :   3.2515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1428
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8617
 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):  6.51E-007 Pa (4.88E-009 mm Hg)
  Log Koa (Koawin est  ): 15.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61 
       Octanol/air (Koa) model:  1.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.8794 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.88E+006
      Log Koc:  6.274 

 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 = 4.381 (BCF = 2.403e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.583E+007  hours   (3.576E+006 days)
    Half-Life from Model Lake : 9.364E+008  hours   (3.902E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.00541         1.48         1000       
   Water     1.62            1.44e+003    1000       
   Soil      40.1            2.88e+003    1000       
   Sediment  58.2            1.3e+004     0          
     Persistence Time: 5.29e+003 hr

    Click to predict properties on the Chemicalize site


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