ChemSpider 2D Image | N-Cyclooctyl-2,5-dimethylbenzamide | C17H25NO

N-Cyclooctyl-2,5-dimethylbenzamide

  • Molecular FormulaC17H25NO
  • Average mass259.387 Da
  • Monoisotopic mass259.193604 Da
  • ChemSpider ID807294

More details:

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

Benzamide, N-cyclooctyl-2,5-dimethyl- [ACD/Index Name]
N-Cyclooctyl-2,5-dimethylbenzamid [German] [ACD/IUPAC Name]
N-Cyclooctyl-2,5-dimethylbenzamide [ACD/IUPAC Name]
N-Cyclooctyl-2,5-diméthylbenzamide [French] [ACD/IUPAC Name]
701228-83-3 [RN]
Benzamide, N-cyclooctyl-2,5-dimethyl- (9CI)
BENZAMIDE,N-CYCLOOCTYL-2,5-DIMETHYL-
N-Cyclooctyl-2,5-dimethyl-benzamide

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

ZINC00514807 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 386.8±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 237.1±9.8 °C
    Index of Refraction: 1.532
    Molar Refractivity: 79.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1797.66
    ACD/KOC (pH 5.5): 7435.62
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1797.66
    ACD/KOC (pH 7.4): 7435.62
    Polar Surface Area: 29 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 39.7±5.0 dyne/cm
    Molar Volume: 256.1±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-007  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.3815
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -6.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9435
   Biowin2 (Non-Linear Model)     :   0.9597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3252
   Biowin6 (MITI Non-Linear Model):   0.1714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5623
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  0.112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.9 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3852 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2982
      Log Koc:  3.474 

 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 = 3.574 (BCF = 3748)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.963E+004  hours   (2068 days)
    Half-Life from Model Lake : 5.416E+005  hours   (2.257E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0673          7.69         1000       
   Water     5.85            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  41.1            8.1e+003     0          
     Persistence Time: 2.39e+003 hr

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