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Search term: MF = 'C_{19}H_{22}ClNO_{3}'
ChemSpider 2D Image | N-(4-Butoxyphenyl)-2-(4-chloro-2-methylphenoxy)acetamide | C19H22ClNO3

N-(4-Butoxyphenyl)-2-(4-chloro-2-methylphenoxy)acetamide

  • Molecular FormulaC19H22ClNO3
  • Average mass347.836 Da
  • Monoisotopic mass347.128815 Da
  • ChemSpider ID1269830

More details:

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

Acetamide, N-(4-butoxyphenyl)-2-(4-chloro-2-methylphenoxy)- [ACD/Index Name]
N-(4-Butoxyphenyl)-2-(4-chlor-2-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(4-Butoxyphenyl)-2-(4-chloro-2-methylphenoxy)acetamide [ACD/IUPAC Name]
N-(4-Butoxyphényl)-2-(4-chloro-2-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
433702-57-9 [RN]
AC1LTAH6
AGN-PC-0K6PN9
AKOS002264756
MCULE-6554462544
MolPort-002-048-132
More...

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

AE-641/40791227 [DBID]
ZINC01748142 [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: 536.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.5±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3895.76
    ACD/KOC (pH 5.5): 12934.05
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3895.89
    ACD/KOC (pH 7.4): 12934.49
    Polar Surface Area: 48 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 292.7±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-010  (Modified Grain method)
    Subcooled liquid VP: 4.66E-008 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):  0.1108
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.185E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -9.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0366
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4976
   Biowin6 (MITI Non-Linear Model):   0.2111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1112
 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):  6.21E-006 Pa (4.66E-008 mm Hg)
  Log Koa (Koawin est  ): 14.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6996 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8056
      Log Koc:  3.906 

 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 = 3.592 (BCF = 3912)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.103E+007  hours   (2.126E+006 days)
    Half-Life from Model Lake : 5.566E+008  hours   (2.319E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.00272         7.19         1000       
   Water     5.11            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  37.3            8.1e+003     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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