ChemSpider 2D Image | N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl]-2-thiophenecarboxamide | C22H29NO2S


  • Molecular FormulaC22H29NO2S
  • Average mass371.536 Da
  • Monoisotopic mass371.191895 Da
  • ChemSpider ID2837354

More details:

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

2-Thiophenecarboxamide, N-[4-phenyl-3-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)butyl]- [ACD/Index Name]
N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-4-phénylbutyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 561.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±24.6 °C
Index of Refraction: 1.553
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3675.52
ACD/KOC (pH 5.5): 12406.49
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3675.52
ACD/KOC (pH 7.4): 12406.49
Polar Surface Area: 67 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 339.4±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  0.03339
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -10.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4323
   Biowin2 (Non-Linear Model)     :   0.0869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0503  (months      )
   Biowin4 (Primary Survey Model) :   3.2903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0668
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5839
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 16.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  3.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5263 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.003E+004
      Log Koc:  4.699 

 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 = 3.932 (BCF = 8555)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.376E+008  hours   (2.657E+007 days)
    Half-Life from Model Lake : 6.956E+009  hours   (2.898E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.000522        5.18         1000       
   Water     2.35            1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  47.7            1.3e+004     0          
     Persistence Time: 5.24e+003 hr


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