ChemSpider 2D Image | N-(2-{[2-(Cyclohexylamino)-2-oxo-1-(3-pyridinyl)ethyl](tetrahydro-2-furanylmethyl)amino}-2-oxoethyl)-2-thiophenecarboxamide | C25H32N4O4S

N-(2-{[2-(Cyclohexylamino)-2-oxo-1-(3-pyridinyl)ethyl](tetrahydro-2-furanylmethyl)amino}-2-oxoethyl)-2-thiophenecarboxamide

  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID2462375

More details:

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

3-Pyridineacetamide, N-cyclohexyl-α-[[(tetrahydro-2-furanyl)methyl][2-[(2-thienylcarbonyl)amino]acetyl]amino]- [ACD/Index Name]
N-(2-{[2-(Cyclohexylamino)-2-oxo-1-(3-pyridinyl)ethyl](tetrahydro-2-furanylmethyl)amino}-2-oxoethyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(2-{[2-(Cyclohexylamino)-2-oxo-1-(3-pyridinyl)ethyl](tetrahydro-2-furanylmethyl)amino}-2-oxoethyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(2-{[2-(Cyclohexylamino)-2-oxo-1-(3-pyridinyl)éthyl](tétrahydro-2-furanylméthyl)amino}-2-oxoéthyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-CYCLOHEXYL-2-[N-(OXOLAN-2-YLMETHYL)-2-(THIOPHEN-2-YLFORMAMIDO)ACETAMIDO]-2-(PYRIDIN-3-YL)ACETAMIDE
N-CYCLOHEXYL-2-{N-[(OXOLAN-2-YL)METHYL]-2-[(THIOPHEN-2-YL)FORMAMIDO]ACETAMIDO}-2-(PYRIDIN-3-YL)ACETAMIDE

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

ASN 05583251 [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: 803.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.8±3.0 kJ/mol
Flash Point: 439.4±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 130.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.52
ACD/KOC (pH 5.5): 187.00
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.64
ACD/KOC (pH 7.4): 189.09
Polar Surface Area: 129 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 375.9±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-017  (Modified Grain method)
    Subcooled liquid VP: 2.21E-014 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):  64.03
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1997e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -20.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6454
   Biowin2 (Non-Linear Model)     :   0.2960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7428  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0524
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9479
 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):  2.95E-012 Pa (2.21E-014 mm Hg)
  Log Koa (Koawin est  ): 23.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+006 
       Octanol/air (Koa) model:  3.74E+010 
   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 =  87.6329 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.465 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    :  1.5E+004
      Log Koc:  4.176 

 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 = 1.506 (BCF = 32.08)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+019  hours   (4.513E+017 days)
    Half-Life from Model Lake : 1.182E+020  hours   (4.923E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       2.79e-008       2.93         1000       
   Water     7.81            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  0.159           3.89e+004    0          
     Persistence Time: 6.08e+003 hr

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