ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-3-cyclohexylpropanamide | C17H24ClNO3

N-(4-Chloro-2,5-dimethoxyphenyl)-3-cyclohexylpropanamide

  • Molecular FormulaC17H24ClNO3
  • Average mass325.830 Da
  • Monoisotopic mass325.144470 Da
  • ChemSpider ID702694

More details:

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

Cyclohexanepropanamide, N-(4-chloro-2,5-dimethoxyphenyl)- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-3-cyclohexylpropanamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-3-cyclohexylpropanamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-3-cyclohexylpropanamide [French] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxy-phenyl)-3-cyclohexyl-propionamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.7±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7106.92
ACD/KOC (pH 5.5): 19889.42
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7107.01
ACD/KOC (pH 7.4): 19889.71
Polar Surface Area: 48 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 281.5±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-009  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  1.031
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.175E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -8.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.9722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1021  (months      )
   Biowin4 (Primary Survey Model) :   3.5720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4932
   Biowin6 (MITI Non-Linear Model):   0.2014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6367
 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):  4.07E-005 Pa (3.05E-007 mm Hg)
  Log Koa (Koawin est  ): 13.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  4.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.727 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2609 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2533
      Log Koc:  3.404 

 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 = 2.838 (BCF = 688.2)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+007  hours   (8.584E+005 days)
    Half-Life from Model Lake : 2.247E+008  hours   (9.364E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.00104         4.91         1000       
   Water     7.5             1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  9.12            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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