ChemSpider 2D Image | N-tert-Butyl-2-{2-ethoxy-4-[(1-naphthylamino)methyl]phenoxy}acetamide | C25H30N2O3

N-tert-Butyl-2-{2-ethoxy-4-[(1-naphthylamino)methyl]phenoxy}acetamide

  • Molecular FormulaC25H30N2O3
  • Average mass406.517 Da
  • Monoisotopic mass406.225647 Da
  • ChemSpider ID878049

More details:

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

2-{2-Ethoxy-4-[(1-naphthylamino)methyl]phenoxy}-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-{2-Ethoxy-4-[(1-naphthylamino)methyl]phenoxy}-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-{2-Éthoxy-4-[(1-naphtylamino)méthyl]phénoxy}-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(1,1-dimethylethyl)-2-[2-ethoxy-4-[(1-naphthalenylamino)methyl]phenoxy]- [ACD/Index Name]
N-tert-Butyl-2-{2-ethoxy-4-[(1-naphthylamino)methyl]phenoxy}acetamide
723751-77-7 [RN]
AC1LKF5Y
AGN-PC-0JZFJT
AKOS001477791
AMPPNSPTPZKCAE-UHFFFAOYSA-N
More...

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

AN-465/41989874 [DBID]
ZINC00679383 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 615.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 325.9±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 122.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2276.97
    ACD/KOC (pH 5.5): 8742.45
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2335.22
    ACD/KOC (pH 7.4): 8966.13
    Polar Surface Area: 60 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 356.7±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):  576.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-012  (Modified Grain method)
    Subcooled liquid VP: 3.03E-010 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):  0.29
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -13.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6103
   Biowin2 (Non-Linear Model)     :   0.6886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7833  (months      )
   Biowin4 (Primary Survey Model) :   3.3591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0567
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2158
 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):  4.04E-008 Pa (3.03E-010 mm Hg)
  Log Koa (Koawin est  ): 18.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.3 
       Octanol/air (Koa) model:  3.25E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.3556 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.380 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.12E+005
      Log Koc:  5.910 

 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 = 2.891 (BCF = 778.7)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.397E+012  hours   (5.821E+010 days)
    Half-Life from Model Lake : 1.524E+013  hours   (6.35E+011 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       1.77e-005       0.946        1000       
   Water     7.29            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement