ChemSpider 2D Image | 3-Cyclohexyl-N-(5,6,7,8-tetrahydro-1-naphthalenyl)propanamide | C19H27NO

3-Cyclohexyl-N-(5,6,7,8-tetrahydro-1-naphthalenyl)propanamide

  • Molecular FormulaC19H27NO
  • Average mass285.424 Da
  • Monoisotopic mass285.209259 Da
  • ChemSpider ID2197382

More details:






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

3-Cyclohexyl-N-(5,6,7,8-tétrahydro-1-naphtalényl)propanamide [French] [ACD/IUPAC Name]
3-Cyclohexyl-N-(5,6,7,8-tetrahydro-1-naphthalenyl)propanamide [ACD/IUPAC Name]
3-Cyclohexyl-N-(5,6,7,8-tetrahydro-1-naphthalinyl)propanamid [German] [ACD/IUPAC Name]
Cyclohexanepropanamide, N-(5,6,7,8-tetrahydro-1-naphthalenyl)- [ACD/Index Name]
3-cyclohexyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
3-Cyclohexyl-N-(5,6,7,8-tetrahydro-naphthalen-1-yl)-propionamide
3-cyclohexyl-N-(5,6,7,8-tetrahydronaphthyl)propanamide
435283-56-0 [RN]

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

ZINC04702883 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 474.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 289.9±10.6 °C
Index of Refraction: 1.567
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15960.86
ACD/KOC (pH 5.5): 35491.68
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15961.93
ACD/KOC (pH 7.4): 35494.06
Polar Surface Area: 29 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 268.3±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):  440.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 8.34E-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):  0.251
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.097E-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:  -5.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.8385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2970
   Biowin6 (MITI Non-Linear Model):   0.1318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9411
 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):  0.000111 Pa (8.34E-007 mm Hg)
  Log Koa (Koawin est  ): 10.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.0111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.494 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.9376 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.157E+004
      Log Koc:  4.962 

 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 = 3.604 (BCF = 4021)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4712  hours   (196.3 days)
    Half-Life from Model Lake : 5.155E+004  hours   (2148 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       0.0118          0.501        1000       
   Water     6.53            900          1000       
   Soil      44.1            1.8e+003     1000       
   Sediment  49.4            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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