ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-3-cyclohexylpropanamide | C17H23NO3

N-(1,3-Benzodioxol-5-ylmethyl)-3-cyclohexylpropanamide

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID703430

More details:






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

Cyclohexanepropanamide, N-(1,3-benzodioxol-5-ylmethyl)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-cyclohexylpropanamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-cyclohexylpropanamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-3-cyclohexylpropanamide [French] [ACD/IUPAC Name]
434289-38-0 [RN]
C17H23NO3
MFCD03378865
N-Benzo[1,3]dioxol-5-ylmethyl-3-cyclohexyl-propionamide

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

ZINC00312319 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.1±22.9 °C
Index of Refraction: 1.545
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 265.08
ACD/KOC (pH 5.5): 1889.14
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 265.08
ACD/KOC (pH 7.4): 1889.14
Polar Surface Area: 48 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 254.9±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    Subcooled liquid VP: 6.2E-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):  43.62
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1245 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1252
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2784
   Biowin6 (MITI Non-Linear Model):   0.0763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0695
 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):  8.27E-005 Pa (6.2E-007 mm Hg)
  Log Koa (Koawin est  ): 10.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0363 
       Octanol/air (Koa) model:  0.00444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.567 
       Mackay model           :  0.744 
       Octanol/air (Koa) model:  0.262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.1223 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.746 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.656 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.6
      Log Koc:  2.424 

 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 = 1.564 (BCF = 36.65)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.44E+005  hours   (3.517E+004 days)
    Half-Life from Model Lake : 9.208E+006  hours   (3.837E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.0138          0.66         1000       
   Water     16.1            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.321           8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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