ChemSpider 2D Image | 2-(4-{[(4-Ethoxyphenyl)carbamoyl]amino}-1-piperidinyl)-N-(2-methylcyclohexyl)acetamide | C23H36N4O3

2-(4-{[(4-Ethoxyphenyl)carbamoyl]amino}-1-piperidinyl)-N-(2-methylcyclohexyl)acetamide

  • Molecular FormulaC23H36N4O3
  • Average mass416.557 Da
  • Monoisotopic mass416.278748 Da
  • ChemSpider ID2472032

More details:

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

1-Piperidineacetamide, 4-[[[(4-ethoxyphenyl)amino]carbonyl]amino]-N-(2-methylcyclohexyl)- [ACD/Index Name]
2-(4-{[(4-Ethoxyphenyl)carbamoyl]amino}-1-piperidinyl)-N-(2-methylcyclohexyl)acetamid [German] [ACD/IUPAC Name]
2-(4-{[(4-Ethoxyphenyl)carbamoyl]amino}-1-piperidinyl)-N-(2-methylcyclohexyl)acetamide [ACD/IUPAC Name]
2-(4-{[(4-Éthoxyphényl)carbamoyl]amino}-1-pipéridinyl)-N-(2-méthylcyclohexyl)acétamide [French] [ACD/IUPAC Name]
2-(4-{[(4-ETHOXYPHENYL)CARBAMOYL]AMINO}PIPERIDIN-1-YL)-N-(2-METHYLCYCLOHEXYL)ACETAMIDE

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

ASN 06463814 [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: 594.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.3±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 118.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 32.26
ACD/KOC (pH 5.5): 232.67
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 233.68
ACD/KOC (pH 7.4): 1685.61
Polar Surface Area: 83 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 360.5±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  1.383
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.201E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -16.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6860
   Biowin2 (Non-Linear Model)     :   0.4527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9115  (months      )
   Biowin4 (Primary Survey Model) :   3.2413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0376
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9593
 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):  5.79E-009 Pa (4.34E-011 mm Hg)
  Log Koa (Koawin est  ): 20.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  518 
       Octanol/air (Koa) model:  1.33E+008 
   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 = 179.1034 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 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    :  7525
      Log Koc:  3.876 

 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 = 2.223 (BCF = 167.2)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.193E+015  hours   (1.747E+014 days)
    Half-Life from Model Lake : 4.574E+016  hours   (1.906E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       5.01e-008       1.43         1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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