ChemSpider 2D Image | N-(2-Chlorobenzyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-pyridinyl)ethyl]-2-(2-thienyl)acetamide | C26H28ClN3O2S

N-(2-Chlorobenzyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-pyridinyl)ethyl]-2-(2-thienyl)acetamide

  • Molecular FormulaC26H28ClN3O2S
  • Average mass482.037 Da
  • Monoisotopic mass481.159088 Da
  • ChemSpider ID2442263

More details:

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

4-Pyridineacetamide, α-[[(2-chlorophenyl)methyl][2-(2-thienyl)acetyl]amino]-N-cyclohexyl- [ACD/Index Name]
N-(2-Chlorbenzyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-pyridinyl)ethyl]-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-pyridinyl)ethyl]-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-pyridinyl)éthyl]-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]
2-{N-[(2-CHLOROPHENYL)METHYL]-2-(THIOPHEN-2-YL)ACETAMIDO}-N-CYCLOHEXYL-2-(PYRIDIN-4-YL)ACETAMIDE

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

ASN 04883600 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 727.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 393.9±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1524.41
ACD/KOC (pH 5.5): 6558.72
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1564.47
ACD/KOC (pH 7.4): 6731.08
Polar Surface Area: 91 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 372.6±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.68E-012 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):  0.1314
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.654E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -13.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.1780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5299  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4157
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7673
 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):  2.24E-010 Pa (1.68E-012 mm Hg)
  Log Koa (Koawin est  ): 19.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+004 
       Octanol/air (Koa) model:  2.24E+007 
   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 =  76.3238 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 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    :  3.153E+006
      Log Koc:  6.499 

 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 = 3.945 (BCF = 8803)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.479E+012  hours   (1.866E+011 days)
    Half-Life from Model Lake : 4.886E+013  hours   (2.036E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.000326        3.36         1000       
   Water     1.17            4.32e+003    1000       
   Soil      60              8.64e+003    1000       
   Sediment  38.8            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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