ChemSpider 2D Image | 1-[(4-Methylcyclohexyl)carbonyl]-N-(3,4,5-trimethoxyphenyl)prolinamide | C22H32N2O5

1-[(4-Methylcyclohexyl)carbonyl]-N-(3,4,5-trimethoxyphenyl)prolinamide

  • Molecular FormulaC22H32N2O5
  • Average mass404.500 Da
  • Monoisotopic mass404.231110 Da
  • ChemSpider ID4469571

More details:

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

1-[(4-Methylcyclohexyl)carbonyl]-N-(3,4,5-trimethoxyphenyl)prolinamid [German] [ACD/IUPAC Name]
1-[(4-Methylcyclohexyl)carbonyl]-N-(3,4,5-trimethoxyphenyl)prolinamide [ACD/IUPAC Name]
1-[(4-Méthylcyclohexyl)carbonyl]-N-(3,4,5-triméthoxyphényl)prolinamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, 1-[(4-methylcyclohexyl)carbonyl]-N-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
1-(4-methylcyclohexanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-2-carboxamide
1042767-49-6 [RN]

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

ChemDiv3_007899 [DBID]
MLS000116144 [DBID]
SMR000093125 [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: 601.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 317.7±31.5 °C
    Index of Refraction: 1.557
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 159.53
    ACD/KOC (pH 5.5): 1313.39
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 159.53
    ACD/KOC (pH 7.4): 1313.40
    Polar Surface Area: 77 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 344.1±3.0 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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-012  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  12.21
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -11.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3710
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0225  (months      )
   Biowin4 (Primary Survey Model) :   3.9063  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5412
   Biowin6 (MITI Non-Linear Model):   0.1386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9965
 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):  7.92E-008 Pa (5.94E-010 mm Hg)
  Log Koa (Koawin est  ): 14.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.9 
       Octanol/air (Koa) model:  65.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.0616 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.322E+004
      Log Koc:  4.121 

 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 = 1.438 (BCF = 27.42)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.122E+010  hours   (8.84E+008 days)
    Half-Life from Model Lake : 2.315E+011  hours   (9.644E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.0007          1.04         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.184           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


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