ChemSpider 2D Image | 4-(Cyclooctylcarbamoyl)phenyl acetate | C17H23NO3

4-(Cyclooctylcarbamoyl)phenyl acetate

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID2257261

More details:

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

4-(Cyclooctylcarbamoyl)phenyl acetate [ACD/IUPAC Name]
4-(Cyclooctylcarbamoyl)phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-(cyclooctylcarbamoyl)phényle [French] [ACD/IUPAC Name]
Benzamide, 4-(acetyloxy)-N-cyclooctyl- [ACD/Index Name]
4-(N-cyclooctylcarbamoyl)phenyl acetate
4-[(cyclooctylamino)carbonyl]phenyl acetate
Acetic acid 4-cyclooctylcarbamoyl-phenyl ester
MFCD07038035

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

ZINC04814231 [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: 460.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.0±24.0 °C
    Index of Refraction: 1.538
    Molar Refractivity: 81.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 257.08
    ACD/KOC (pH 5.5): 1848.13
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 257.08
    ACD/KOC (pH 7.4): 1848.13
    Polar Surface Area: 55 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 44.3±5.0 dyne/cm
    Molar Volume: 259.6±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-008  (Modified Grain method)
    Subcooled liquid VP: 6.99E-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):  4.896
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -8.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9941
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6457  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8646  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5054
   Biowin6 (MITI Non-Linear Model):   0.3846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8219
 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):  9.32E-005 Pa (6.99E-007 mm Hg)
  Log Koa (Koawin est  ): 12.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3003 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  487.9
      Log Koc:  2.688 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.180  days   
  Kb Half-Life at pH 7:      21.796  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.421 (BCF = 263.3)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.326E+006  hours   (2.219E+005 days)
    Half-Life from Model Lake :  5.81E+007  hours   (2.421E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.00336         8.76         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.9             8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement