ChemSpider 2D Image | N-Cyclohexyl-2-{[(4-isopropylphenoxy)acetyl]amino}benzamide | C24H30N2O3

N-Cyclohexyl-2-{[(4-isopropylphenoxy)acetyl]amino}benzamide

  • Molecular FormulaC24H30N2O3
  • Average mass394.507 Da
  • Monoisotopic mass394.225647 Da
  • ChemSpider ID1032015

More details:

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

Benzamide, N-cyclohexyl-2-[[2-[4-(1-methylethyl)phenoxy]acetyl]amino]- [ACD/Index Name]
N-Cyclohexyl-2-{[(4-isopropylphenoxy)acetyl]amino}benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-{[(4-isopropylphenoxy)acetyl]amino}benzamide [ACD/IUPAC Name]
N-Cyclohexyl-2-{[2-(4-isopropylphénoxy)acétyl]amino}benzamide [French] [ACD/IUPAC Name]
714278-42-9 [RN]
benzamide, N-cyclohexyl-2-[[[4-(1-methylethyl)phenoxy]acetyl]amino]-
MFCD05655544
N-[2-(N-cyclohexylcarbamoyl)phenyl]-2-[4-(methylethyl)phenoxy]acetamide
N-cyclohexyl-2-({[4-(propan-2-yl)phenoxy]acetyl}amino)benzamide
N-cyclohexyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzamide
More...

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

AN-329/42613160 [DBID]
ZINC01004046 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 631.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.9±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 114.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2834.95
    ACD/KOC (pH 5.5): 10302.13
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2834.94
    ACD/KOC (pH 7.4): 10302.10
    Polar Surface Area: 67 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 49.5±5.0 dyne/cm
    Molar Volume: 342.4±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-014  (Modified Grain method)
    Subcooled liquid VP: 3.46E-011 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):  0.01168
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.573E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -10.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1666
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0859  (months      )
   Biowin4 (Primary Survey Model) :   3.6980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2042
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6602
 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):  4.61E-009 Pa (3.46E-011 mm Hg)
  Log Koa (Koawin est  ): 16.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  650 
       Octanol/air (Koa) model:  1.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3426 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6719
      Log Koc:  3.827 

 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 = 4.216 (BCF = 1.645e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+009  hours   (5.068E+007 days)
    Half-Life from Model Lake : 1.327E+010  hours   (5.529E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.0256          3.76         1000       
   Water     1.98            1.44e+003    1000       
   Soil      37.7            2.88e+003    1000       
   Sediment  60.3            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement