ChemSpider 2D Image | N-[2-(2-Isopropylphenoxy)ethyl]-2-(9H-xanthen-9-yl)acetamide | C26H27NO3

N-[2-(2-Isopropylphenoxy)ethyl]-2-(9H-xanthen-9-yl)acetamide

  • Molecular FormulaC26H27NO3
  • Average mass401.497 Da
  • Monoisotopic mass401.199097 Da
  • ChemSpider ID1422790

More details:

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

9H-Xanthene-9-acetamide, N-[2-[2-(1-methylethyl)phenoxy]ethyl]- [ACD/Index Name]
N-[2-(2-Isopropylphenoxy)ethyl]-2-(9H-xanthen-9-yl)acetamid [German] [ACD/IUPAC Name]
N-[2-(2-Isopropylphenoxy)ethyl]-2-(9H-xanthen-9-yl)acetamide [ACD/IUPAC Name]
N-[2-(2-Isopropylphénoxy)éthyl]-2-(9H-xanthén-9-yl)acétamide [French] [ACD/IUPAC Name]
N-{2-[2-(propan-2-yl)phenoxy]ethyl}-2-(9H-xanthen-9-yl)acetamide
405277-65-8 [RN]
AC1LYHJ8
AGN-PC-0K9FG9
AKOS003285529
MCULE-5487573127
More...

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

AG-205/40649274 [DBID]
ZINC02190417 [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: 594.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.6±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 118.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 7597.64
    ACD/KOC (pH 5.5): 20863.19
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7597.65
    ACD/KOC (pH 7.4): 20863.19
    Polar Surface Area: 48 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 352.1±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-012  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  0.001431
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.931E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -11.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1397
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9917  (months      )
   Biowin4 (Primary Survey Model) :   3.4911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2629
   Biowin6 (MITI Non-Linear Model):   0.0962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7648
 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):  8.19E-008 Pa (6.14E-010 mm Hg)
  Log Koa (Koawin est  ): 17.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.6 
       Octanol/air (Koa) model:  3.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3324 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.675E+006
      Log Koc:  6.824 

 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 = 3.999 (BCF = 9966)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.971E+009  hours   (2.071E+008 days)
    Half-Life from Model Lake : 5.423E+010  hours   (2.26E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.00135         3.45         1000       
   Water     2.19            1.44e+003    1000       
   Soil      48.4            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 5.32e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement