ChemSpider 2D Image | MFCD02819040 | C22H26N2O2

MFCD02819040

  • Molecular FormulaC22H26N2O2
  • Average mass350.454 Da
  • Monoisotopic mass350.199432 Da
  • ChemSpider ID2187079

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

2-METHYL-N-(2-((2-METHYLBENZOYL)AMINO)CYCLOHEXYL)BENZAMIDE
Benzamide, N,N'-1,2-cyclohexanediylbis[2-methyl- [ACD/Index Name]
MFCD02819040
N,N'-1,2-Cyclohexandiylbis(2-methylbenzamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Cyclohexanediylbis(2-methylbenzamide) [ACD/IUPAC Name]
N,N'-1,2-Cyclohexanediylbis(2-méthylbenzamide) [French] [ACD/IUPAC Name]
(2-methylphenyl)-N-{2-[(2-methylphenyl)carbonylamino]cyclohexyl}carboxamide
2-methyl-N-[(1R,2S)-2-[(2-methylbenzoyl)amino]cyclohexyl]benzamide
2-methyl-N-[2-[(2-methylbenzoyl)amino]cyclohexyl]benzamide
2-methyl-N-{2-[(2-methylbenzoyl)amino]cyclohexyl}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40826195 [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: 568.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 187.3±30.3 °C
    Index of Refraction: 1.594
    Molar Refractivity: 103.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 627.67
    ACD/KOC (pH 5.5): 3501.23
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 627.67
    ACD/KOC (pH 7.4): 3501.23
    Polar Surface Area: 58 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 49.8±5.0 dyne/cm
    Molar Volume: 304.1±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-013  (Modified Grain method)
    Subcooled liquid VP: 2.31E-010 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):  0.4301
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.759E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -10.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1103
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1666  (months      )
   Biowin4 (Primary Survey Model) :   3.6159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1752
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2078
 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):  3.08E-008 Pa (2.31E-010 mm Hg)
  Log Koa (Koawin est  ): 15.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.4 
       Octanol/air (Koa) model:  394 
   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 =  50.2719 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.553 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    :  1807
      Log Koc:  3.257 

 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 = 3.047 (BCF = 1114)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.7E+008  hours   (4.042E+007 days)
    Half-Life from Model Lake : 1.058E+010  hours   (4.409E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.022           5.11         1000       
   Water     7.27            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  16.7            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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