ChemSpider 2D Image | N-[1-(Cyclohexylcarbamoyl)cyclohexyl]-N-(2-thienylmethyl)-2-pyridinecarboxamide | C24H31N3O2S

N-[1-(Cyclohexylcarbamoyl)cyclohexyl]-N-(2-thienylmethyl)-2-pyridinecarboxamide

  • Molecular FormulaC24H31N3O2S
  • Average mass425.587 Da
  • Monoisotopic mass425.213684 Da
  • ChemSpider ID4405896

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

2-Pyridinecarboxamide, N-[1-[(cyclohexylamino)carbonyl]cyclohexyl]-N-(2-thienylmethyl)- [ACD/Index Name]
N-[1-(Cyclohexylcarbamoyl)cyclohexyl]-N-(2-thienylmethyl)-2-pyridincarboxamid [German] [ACD/IUPAC Name]
N-[1-(Cyclohexylcarbamoyl)cyclohexyl]-N-(2-thienylmethyl)-2-pyridinecarboxamide [ACD/IUPAC Name]
N-[1-(Cyclohexylcarbamoyl)cyclohexyl]-N-(2-thiénylméthyl)-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
N-[1-(Cyclohexylcarbamoyl)cyclohexyl]-N-(2-thienylmethyl)pyridine-2-carboxamide
N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(thiophen-2-ylmethyl)-2-pyridinecarboxamide
764712-69-8 [RN]
N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(2-thenyl)picolinamide
N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide
N-[1-(CYCLOHEXYLCARBAMOYL)CYCLOHEXYL]-N-[(THIOPHEN-2-YL)METHYL]PYRIDINE-2-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0088043 [DBID]
UNM000000736201 [DBID]
ZINC03626034 [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: 666.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±3.0 kJ/mol
    Flash Point: 357.0±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 120.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 266.48
    ACD/KOC (pH 5.5): 1893.64
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 267.78
    ACD/KOC (pH 7.4): 1902.82
    Polar Surface Area: 91 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 57.2±5.0 dyne/cm
    Molar Volume: 348.8±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-014  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  0.2123
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -12.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6267
   Biowin2 (Non-Linear Model)     :   0.2663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7240  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0551
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8289
 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):  4.76E-009 Pa (3.57E-011 mm Hg)
  Log Koa (Koawin est  ): 16.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  630 
       Octanol/air (Koa) model:  1.34E+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 =  80.6461 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.592 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    :  4.508E+004
      Log Koc:  4.654 

 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 = 2.906 (BCF = 805.9)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.644E+010  hours   (2.352E+009 days)
    Half-Life from Model Lake : 6.157E+011  hours   (2.566E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00142         3.18         1000       
   Water     3.47            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  8.11            3.89e+004    0          
     Persistence Time: 8.51e+003 hr

    Click to predict properties on the Chemicalize site


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