ChemSpider 2D Image | 4-(4-Chloro-2-methylphenoxy)-N-(3-ethoxypropyl)butanamide | C16H24ClNO3

4-(4-Chloro-2-methylphenoxy)-N-(3-ethoxypropyl)butanamide

  • Molecular FormulaC16H24ClNO3
  • Average mass313.820 Da
  • Monoisotopic mass313.144470 Da
  • ChemSpider ID1617913

More details:

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

4-(4-Chlor-2-methylphenoxy)-N-(3-ethoxypropyl)butanamid [German] [ACD/IUPAC Name]
4-(4-Chloro-2-methylphenoxy)-N-(3-ethoxypropyl)butanamide [ACD/IUPAC Name]
4-(4-Chloro-2-méthylphénoxy)-N-(3-éthoxypropyl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-(4-chloro-2-methylphenoxy)-N-(3-ethoxypropyl)- [ACD/Index Name]
4-(4-chloro-2-methylphenoxy)-N-(3-ethoxypropyl) butanamide
4-(4-Chloro-2-methyl-phenoxy)-N-(3-ethoxy-propyl)-butyramide
690967-28-3 [RN]
MFCD04209139

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

ZINC02734824 [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: 489.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.8±28.7 °C
    Index of Refraction: 1.507
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.58
    ACD/KOC (pH 5.5): 1547.34
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.58
    ACD/KOC (pH 7.4): 1547.34
    Polar Surface Area: 48 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 286.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-008  (Modified Grain method)
    Subcooled liquid VP: 7.95E-007 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):  12.06
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.197E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -9.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4651
   Biowin2 (Non-Linear Model)     :   0.2017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1032  (months      )
   Biowin4 (Primary Survey Model) :   3.4339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5204
   Biowin6 (MITI Non-Linear Model):   0.2772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7690
 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):  0.000106 Pa (7.95E-007 mm Hg)
  Log Koa (Koawin est  ): 13.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  3.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8634 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1469
      Log Koc:  3.167 

 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 = 1.939 (BCF = 86.85)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.475E+008  hours   (1.031E+007 days)
    Half-Life from Model Lake :   2.7E+009  hours   (1.125E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       4.82e-005       4.6          1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.674           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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