ChemSpider 2D Image | N-(4-Propoxyphenyl)acetamid | C11H15NO2

N-(4-Propoxyphenyl)acetamid

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID79861

More details:

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

20367-32-2 [RN]
243-766-3 [EINECS]
Acetamide, N-(4-propoxyphenyl)- [ACD/Index Name]
N-(4-Propoxyphenyl)acetamid
N-(4-Propoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Propoxyphenyl)acetamide [ACD/IUPAC Name]
N-(4-Propoxyphényl)acétamide [French] [ACD/IUPAC Name]
N1-(4-propoxyphenyl)acetamide
4'-Propoxyacetanilide
4-propoxyacetaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_006512 [DBID]
ZINC03164281 [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: 365.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 175.0±23.2 °C
    Index of Refraction: 1.542
    Molar Refractivity: 56.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.50
    ACD/KOC (pH 5.5): 323.22
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.50
    ACD/KOC (pH 7.4): 323.24
    Polar Surface Area: 38 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 179.5±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  673.3
       log Kow used: 2.16 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  170 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  422.31 mg/L
    Wat Sol (Exper. database match) =  170.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.532E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -7.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9976
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8515  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5916
   Biowin6 (MITI Non-Linear Model):   0.6304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0427
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 9.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.00135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.0974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7952 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.27
      Log Koc:  1.965 

 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 = 0.965 (BCF = 9.233)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+006  hours   (5.274E+004 days)
    Half-Life from Model Lake : 1.381E+007  hours   (5.754E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.00583         11.8         1000       
   Water     20.4            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.0966          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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