ChemSpider 2D Image | N-(2-Fluorophenyl)-N'-[4-(2-methyl-2-butanyl)cyclohexyl]ethanediamide | C19H27FN2O2

N-(2-Fluorophenyl)-N'-[4-(2-methyl-2-butanyl)cyclohexyl]ethanediamide

  • Molecular FormulaC19H27FN2O2
  • Average mass334.428 Da
  • Monoisotopic mass334.205658 Da
  • ChemSpider ID1624558

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

Ethanediamide, N1-[4-(1,1-dimethylpropyl)cyclohexyl]-N2-(2-fluorophenyl)- [ACD/Index Name]
N-(2-Fluorophenyl)-N'-[4-(2-methyl-2-butanyl)cyclohexyl]ethanediamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-N'-[4-(2-méthyl-2-butanyl)cyclohexyl]éthanediamide [French] [ACD/IUPAC Name]
N-(2-Fluorphenyl)-N'-[4-(2-methyl-2-butanyl)cyclohexyl]ethandiamid [German] [ACD/IUPAC Name]
669697-70-5 [RN]
N-(2-fluorophenyl)-N'-[4-(2-methylbutan-2-yl)cyclohexyl]ethanediamide
N'-(2-fluorophenyl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]oxamide
N-[4-(1,1-dimethylpropyl)cyclohexyl]-N'-(2-fluorophenyl)ethanediamide
N-[4-(1,1-Dimethyl-propyl)-cyclohexyl]-N'-(2-fluoro-phenyl)-oxalamide
N`-(2-FLUOROPHENYL)-N-[4-(2-METHYLBUTAN-2-YL)CYCLOHEXYL]ETHANEDIAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02812242 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.530
    Molar Refractivity: 92.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 666.23
    ACD/KOC (pH 5.5): 3653.84
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 665.14
    ACD/KOC (pH 7.4): 3647.87
    Polar Surface Area: 58 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 41.7±5.0 dyne/cm
    Molar Volume: 299.6±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-011  (Modified Grain method)
    Subcooled liquid VP: 9.96E-009 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):  0.3961
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.965E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -8.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0147
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7326  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2428
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6295
 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):  1.33E-006 Pa (9.96E-009 mm Hg)
  Log Koa (Koawin est  ): 13.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8451 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445.7
      Log Koc:  2.649 

 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 = 3.166 (BCF = 1466)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.336E+006  hours   (2.64E+005 days)
    Half-Life from Model Lake : 6.912E+007  hours   (2.88E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0163          5.99         1000       
   Water     3.39            4.32e+003    1000       
   Soil      79.4            8.64e+003    1000       
   Sediment  17.2            3.89e+004    0          
     Persistence Time: 7.69e+003 hr

    Click to predict properties on the Chemicalize site


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