ChemSpider 2D Image | 4-Phenyl-N-{[1-(2-thienyl)cyclopentyl]methyl}tetrahydro-2H-pyran-4-carboxamide | C22H27NO2S

4-Phenyl-N-{[1-(2-thienyl)cyclopentyl]methyl}tetrahydro-2H-pyran-4-carboxamide

  • Molecular FormulaC22H27NO2S
  • Average mass369.520 Da
  • Monoisotopic mass369.176239 Da
  • ChemSpider ID20794772

More details:

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

2H-Pyran-4-carboxamide, tetrahydro-4-phenyl-N-[[1-(2-thienyl)cyclopentyl]methyl]- [ACD/Index Name]
4-Phenyl-N-{[1-(2-thienyl)cyclopentyl]methyl}tetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
4-Phenyl-N-{[1-(2-thienyl)cyclopentyl]methyl}tetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
4-Phényl-N-{[1-(2-thiényl)cyclopentyl]méthyl}tétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]
1058208-92-6 [RN]
4-phenyl-N-((1-(thiophen-2-yl)cyclopentyl)methyl)tetrahydro-2H-pyran-4-carboxamide
4-phenyl-N-[(1-thiophen-2-ylcyclopentyl)methyl]oxane-4-carboxamide
4-phenyl-N-{[1-(thiophen-2-yl)cyclopentyl]methyl}oxane-4-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 875.93
ACD/KOC (pH 5.5): 4444.46
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 875.93
ACD/KOC (pH 7.4): 4444.46
Polar Surface Area: 67 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 317.0±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-011  (Modified Grain method)
    Subcooled liquid VP: 6.9E-009 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):  0.1531
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.639E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -11.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1946
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9175  (months      )
   Biowin4 (Primary Survey Model) :   3.2083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1491
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1369
 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):  9.2E-007 Pa (6.9E-009 mm Hg)
  Log Koa (Koawin est  ): 16.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  4.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.6329 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.601E+005
      Log Koc:  5.204 

 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 = 3.347 (BCF = 2224)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.69E+009  hours   (1.954E+008 days)
    Half-Life from Model Lake : 5.116E+010  hours   (2.132E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.000161        3.26         1000       
   Water     5.08            1.44e+003    1000       
   Soil      67.9            2.88e+003    1000       
   Sediment  27              1.3e+004     0          
     Persistence Time: 3.86e+003 hr

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