ChemSpider 2D Image | 4-(4-Chloro-2-methylphenoxy)-N-(2-heptanyl)butanamide | C18H28ClNO2

4-(4-Chloro-2-methylphenoxy)-N-(2-heptanyl)butanamide

  • Molecular FormulaC18H28ClNO2
  • Average mass325.873 Da
  • Monoisotopic mass325.180847 Da
  • ChemSpider ID3068718

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

4-(4-Chlor-2-methylphenoxy)-N-(2-heptanyl)butanamid [German] [ACD/IUPAC Name]
4-(4-Chloro-2-methylphenoxy)-N-(2-heptanyl)butanamide [ACD/IUPAC Name]
4-(4-Chloro-2-méthylphénoxy)-N-(2-heptanyl)butanamide [French] [ACD/IUPAC Name]
4-(4-chloro-2-methylphenoxy)-N-(heptan-2-yl)butanamide
Butanamide, 4-(4-chloro-2-methylphenoxy)-N-(1-methylhexyl)- [ACD/Index Name]
355831-53-7 [RN]
4-(4-chloro-2-methylphenoxy)-N-(1-methylhexyl)butanamide
4-(4-Chloro-2-methyl-phenoxy)-N-(1-methyl-hexyl)-butyramide
4-(4-chloro-2-methylphenoxy)-N-heptan-2-ylbutanamide
AC1MZ6MR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12115127 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 486.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.3±25.9 °C
    Index of Refraction: 1.503
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 5322.56
    ACD/KOC (pH 5.5): 16171.46
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5322.56
    ACD/KOC (pH 7.4): 16171.48
    Polar Surface Area: 38 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 35.8±3.0 dyne/cm
    Molar Volume: 313.0±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-008  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  0.1448
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.323E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -7.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9151
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4328
   Biowin6 (MITI Non-Linear Model):   0.2176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0749
 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):  8.36E-005 Pa (6.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  2.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4571 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.373E+004
      Log Koc:  4.641 

 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 = 2.606 (BCF = 403.7)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.261E+006  hours   (5.255E+004 days)
    Half-Life from Model Lake : 1.376E+007  hours   (5.733E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.00982         5.19         1000       
   Water     5.11            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  38.7            8.1e+003     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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