ChemSpider 2D Image | 3-Chloro-N-cyclooctylbenzamide | C15H20ClNO

3-Chloro-N-cyclooctylbenzamide

  • Molecular FormulaC15H20ClNO
  • Average mass265.778 Da
  • Monoisotopic mass265.123352 Da
  • ChemSpider ID1225624

More details:

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

3-Chlor-N-cyclooctylbenzamid [German] [ACD/IUPAC Name]
3-Chloro-N-cyclooctylbenzamide [ACD/IUPAC Name]
3-Chloro-N-cyclooctylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-N-cyclooctyl- [ACD/Index Name]
(3-chlorophenyl)-N-cyclooctylcarboxamide
339018-59-6 [RN]
3-Chloro-N-cyclooctyl-benzamide
3-chloro-N-cyclooctylbenzenecarboxamide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD00751382 [MDL number]

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

ZINC01398406 [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: 412.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.3±24.0 °C
    Index of Refraction: 1.550
    Molar Refractivity: 75.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1306.17
    ACD/KOC (pH 5.5): 5916.04
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1306.17
    ACD/KOC (pH 7.4): 5916.04
    Polar Surface Area: 29 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 43.1±5.0 dyne/cm
    Molar Volume: 235.4±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-007  (Modified Grain method)
    Subcooled liquid VP: 3.97E-006 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):  0.8511
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.520E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6487
   Biowin2 (Non-Linear Model)     :   0.4776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2376
   Biowin6 (MITI Non-Linear Model):   0.0777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3164
 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):  0.000529 Pa (3.97E-006 mm Hg)
  Log Koa (Koawin est  ): 11.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00567 
       Octanol/air (Koa) model:  0.0658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  0.84 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0031 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1803
      Log Koc:  3.256 

 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 = 3.227 (BCF = 1687)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.3E+004  hours   (3458 days)
    Half-Life from Model Lake : 9.056E+005  hours   (3.773E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.0613          9.17         1000       
   Water     8.38            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  23.8            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


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