ChemSpider 2D Image | N-Cyclohexyl-2-[2-ethoxy-4-(hydroxymethyl)phenoxy]acetamide | C17H25NO4

N-Cyclohexyl-2-[2-ethoxy-4-(hydroxymethyl)phenoxy]acetamide

  • Molecular FormulaC17H25NO4
  • Average mass307.385 Da
  • Monoisotopic mass307.178345 Da
  • ChemSpider ID2260346

More details:

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

Acetamide, N-cyclohexyl-2-[2-ethoxy-4-(hydroxymethyl)phenoxy]- [ACD/Index Name]
N-Cyclohexyl-2-[2-ethoxy-4-(hydroxymethyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-[2-ethoxy-4-(hydroxymethyl)phenoxy]acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-[2-éthoxy-4-(hydroxyméthyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
838888-57-6 [RN]
AC1MGMR0
AGN-PC-0KNGSE
AKOS001480165
HIOLZTUBNHWLIF-UHFFFAOYSA-N
MCULE-8569547631
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-153/43266057 [DBID]
ZINC02554737 [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: 534.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 277.3±28.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 84.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.74
    ACD/KOC (pH 5.5): 272.66
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.74
    ACD/KOC (pH 7.4): 272.66
    Polar Surface Area: 68 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 48.3±5.0 dyne/cm
    Molar Volume: 265.7±5.0 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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-012  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  91.66
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1845.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.384E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -12.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2339
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8934  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6552
   Biowin6 (MITI Non-Linear Model):   0.5877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1248
 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):  8.15E-008 Pa (6.11E-010 mm Hg)
  Log Koa (Koawin est  ): 15.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.8 
       Octanol/air (Koa) model:  382 
   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 =  84.6754 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.516 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    :  77.05
      Log Koc:  1.887 

 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 = 0.529 (BCF = 3.378)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.371E+011  hours   (9.878E+009 days)
    Half-Life from Model Lake : 2.586E+012  hours   (1.078E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       7.12e-005       3.03         1000       
   Water     16.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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