ChemSpider 2D Image | (4R)-N-[(3R)-3-(2-Furyl)-3-phenylpropyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide | C21H27NO3

(4R)-N-[(3R)-3-(2-Furyl)-3-phenylpropyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID662483

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R)-N-[(3R)-3-(2-Furyl)-3-phenylpropyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
(4R)-N-[(3R)-3-(2-Furyl)-3-phenylpropyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
(4R)-N-[(3R)-3-(2-Furyl)-3-phénylpropyl]-2,2-diméthyltétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]
2H-Pyran-4-carboxamide, N-[(3R)-3-(2-furanyl)-3-phenylpropyl]tetrahydro-2,2-dimethyl-, (4R)- [ACD/Index Name]

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

ZINC00215894 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±30.1 °C
Index of Refraction: 1.527
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 364.26
ACD/KOC (pH 5.5): 2371.74
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 364.26
ACD/KOC (pH 7.4): 2371.74
Polar Surface Area: 51 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 316.3±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 9.95E-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):  1.241
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.851E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -10.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4466
   Biowin2 (Non-Linear Model)     :   0.1273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1168  (months      )
   Biowin4 (Primary Survey Model) :   3.3337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1193
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3777
 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):  1.33E-005 Pa (9.95E-008 mm Hg)
  Log Koa (Koawin est  ): 14.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.3795 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.778E+004
      Log Koc:  4.831 

 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 = 2.681 (BCF = 479.6)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+009  hours   (5.979E+007 days)
    Half-Life from Model Lake : 1.565E+010  hours   (6.522E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       4.34e-005       1.71         1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.04            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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