ChemSpider 2D Image | N-(3-{2-[2-(2-Hydroxy-6-methylphenyl)-2-oxoethyl]-1-pyrrolidinyl}propyl)hexanamide | C22H34N2O3

N-(3-{2-[2-(2-Hydroxy-6-methylphenyl)-2-oxoethyl]-1-pyrrolidinyl}propyl)hexanamide

  • Molecular FormulaC22H34N2O3
  • Average mass374.517 Da
  • Monoisotopic mass374.256958 Da
  • ChemSpider ID139904

More details:






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

Hexanamide, N-[3-[2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]-1-pyrrolidinyl]propyl]- [ACD/Index Name]
N-(3-{2-[2-(2-Hydroxy-6-methylphenyl)-2-oxoethyl]-1-pyrrolidinyl}propyl)hexanamid [German] [ACD/IUPAC Name]
N-(3-{2-[2-(2-Hydroxy-6-methylphenyl)-2-oxoethyl]-1-pyrrolidinyl}propyl)hexanamide [ACD/IUPAC Name]
N-(3-{2-[2-(2-Hydroxy-6-méthylphényl)-2-oxoéthyl]-1-pyrrolidinyl}propyl)hexanamide [French] [ACD/IUPAC Name]
87201-37-4 [RN]
Hexanamide, N-(3-(2-(2-(2-hydroxy-6-methylphenyl)-2-oxoethyl)-1-pyrrolidinyl)propyl)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 565.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 295.8±27.3 °C
Index of Refraction: 1.531
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.71
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 11.24
ACD/KOC (pH 7.4): 55.12
Polar Surface Area: 70 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 350.5±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-012  (Modified Grain method)
    Subcooled liquid VP: 2.23E-010 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):  2.757
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1782.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.306E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -13.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8599
   Biowin2 (Non-Linear Model)     :   0.7379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3552
   Biowin6 (MITI Non-Linear Model):   0.0984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2858
 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):  2.97E-008 Pa (2.23E-010 mm Hg)
  Log Koa (Koawin est  ): 17.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  1.22E+005 
   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 = 240.8651 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.836E+004
      Log Koc:  4.993 

 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 = 0.870 (BCF = 7.42)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.584E+011  hours   (3.577E+010 days)
    Half-Life from Model Lake : 9.364E+012  hours   (3.902E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       5.59e-005       1.07         1000       
   Water     10.2            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.51            8.1e+003     0          
     Persistence Time: 1.97e+003 hr




                    

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