ChemSpider 2D Image | N-(1-Octylcyclohexyl)acrylamide | C17H31NO

N-(1-Octylcyclohexyl)acrylamide

  • Molecular FormulaC17H31NO
  • Average mass265.434 Da
  • Monoisotopic mass265.240570 Da
  • ChemSpider ID3059032

More details:






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

2-Propenamide, N-(1-octylcyclohexyl)- [ACD/Index Name]
N-(1-Octylcyclohexyl)acrylamid [German] [ACD/IUPAC Name]
N-(1-Octylcyclohexyl)acrylamide [ACD/IUPAC Name]
N-(1-Octylcyclohexyl)acrylamide [French] [ACD/IUPAC Name]
N-(1-Octyl-cyclohexyl)-acrylamide
N-(1-octylcyclohexyl)prop-2-enamide

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

Density: 0.9±0.1 g/cm3
Boiling Point: 405.2±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 249.8±6.2 °C
Index of Refraction: 1.479
Molar Refractivity: 82.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10334.63
ACD/KOC (pH 5.5): 26002.88
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10334.63
ACD/KOC (pH 7.4): 26002.88
Polar Surface Area: 29 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 33.9±5.0 dyne/cm
Molar Volume: 290.3±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-005 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):  0.2079
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -5.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7558
   Biowin2 (Non-Linear Model)     :   0.8861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6446  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7858  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5802
   Biowin6 (MITI Non-Linear Model):   0.6086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1020
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.0175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5646 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7832
      Log Koc:  3.894 

 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 = 2.781 (BCF = 603.8)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4204  hours   (175.2 days)
    Half-Life from Model Lake :   4.6E+004  hours   (1917 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.125           7.73         1000       
   Water     4.85            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  54.5            8.1e+003     0          
     Persistence Time: 2.36e+003 hr




                    

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