ChemSpider 2D Image | 4-(4-Methoxy-3-methylphenyl)-N-[(1S,2S)-2-methylcyclohexyl]butanamide | C19H29NO2

4-(4-Methoxy-3-methylphenyl)-N-[(1S,2S)-2-methylcyclohexyl]butanamide

  • Molecular FormulaC19H29NO2
  • Average mass303.439 Da
  • Monoisotopic mass303.219818 Da
  • ChemSpider ID698787

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-(4-Methoxy-3-methylphenyl)-N-[(1S,2S)-2-methylcyclohexyl]butanamid [German] [ACD/IUPAC Name]
4-(4-Methoxy-3-methylphenyl)-N-[(1S,2S)-2-methylcyclohexyl]butanamide [ACD/IUPAC Name]
4-(4-Méthoxy-3-méthylphényl)-N-[(1S,2S)-2-méthylcyclohexyl]butanamide [French] [ACD/IUPAC Name]
Benzenebutanamide, 4-methoxy-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]- [ACD/Index Name]

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

ZINC00304384 [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: 481.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 245.1±22.9 °C
Index of Refraction: 1.524
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1685.05
ACD/KOC (pH 5.5): 7099.17
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1685.06
ACD/KOC (pH 7.4): 7099.18
Polar Surface Area: 38 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 295.3±5.0 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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 5.69E-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):  0.3427
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -7.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0545
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3451
   Biowin6 (MITI Non-Linear Model):   0.1303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8419
 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):  7.59E-005 Pa (5.69E-007 mm Hg)
  Log Koa (Koawin est  ): 12.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  2.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.588 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8604 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9583
      Log Koc:  3.981 

 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 = 3.388 (BCF = 2444)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+006  hours   (7.712E+004 days)
    Half-Life from Model Lake : 2.019E+007  hours   (8.414E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.00793         3.9          1000       
   Water     6.67            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  29.3            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

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