ChemSpider 2D Image | 3-Cyclohexyl-N-(3,4-dimethoxyphenyl)propanamide | C17H25NO3

3-Cyclohexyl-N-(3,4-dimethoxyphenyl)propanamide

  • Molecular FormulaC17H25NO3
  • Average mass291.385 Da
  • Monoisotopic mass291.183441 Da
  • ChemSpider ID702736

More details:

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

3-Cyclohexyl-N-(3,4-dimethoxyphenyl)propanamid [German] [ACD/IUPAC Name]
3-Cyclohexyl-N-(3,4-dimethoxyphenyl)propanamide [ACD/IUPAC Name]
3-Cyclohexyl-N-(3,4-diméthoxyphényl)propanamide [French] [ACD/IUPAC Name]
Cyclohexanepropanamide, N-(3,4-dimethoxyphenyl)- [ACD/Index Name]
3-Cyclohexyl-N-(3,4-dimethoxy-phenyl)-propionamide
434310-54-0 [RN]
AC1LFHTS
AGN-PC-0JWAJZ
AKOS005416320
MCULE-6130640723
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/43264980 [DBID]
ZINC00311299 [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: 461.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.0±25.9 °C
    Index of Refraction: 1.537
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 644.51
    ACD/KOC (pH 5.5): 3568.14
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 644.53
    ACD/KOC (pH 7.4): 3568.27
    Polar Surface Area: 48 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 269.5±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-008  (Modified Grain method)
    Subcooled liquid VP: 8.88E-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):  5.323
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -8.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0828
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5977
   Biowin6 (MITI Non-Linear Model):   0.4890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3298
 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):  0.000118 Pa (8.88E-007 mm Hg)
  Log Koa (Koawin est  ): 12.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.478 
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1279 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1532
      Log Koc:  3.185 

 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 = 2.377 (BCF = 238.4)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.444E+007  hours   (6.018E+005 days)
    Half-Life from Model Lake : 1.576E+008  hours   (6.565E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00109         1.89         1000       
   Water     11              900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.6             8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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