ChemSpider 2D Image | (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE | C15H16N2O

(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE

  • Molecular FormulaC15H16N2O
  • Average mass240.300 Da
  • Monoisotopic mass240.126266 Da
  • ChemSpider ID583213

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Phenyl-N-(4-pyridinyl)butanamid [German] [ACD/IUPAC Name]
(2R)-2-Phenyl-N-(4-pyridinyl)butanamide [ACD/IUPAC Name]
(2R)-2-Phényl-N-(4-pyridinyl)butanamide [French] [ACD/IUPAC Name]
(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE
Benzeneacetamide, α-ethyl-N-4-pyridinyl-, (αR)- [ACD/Index Name]
(2R)-2-phenyl-N-(pyridin-4-yl)butanamide
1CM

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

ZINC00030669 [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: 452.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.2±24.0 °C
Index of Refraction: 1.605
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 11.60
ACD/KOC (pH 5.5): 135.27
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.10
ACD/KOC (pH 7.4): 526.02
Polar Surface Area: 42 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 210.2±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 4.3E-006 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):  61.62
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.364E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8715
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2044
   Biowin6 (MITI Non-Linear Model):   0.1004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1336
 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):  0.000573 Pa (4.3E-006 mm Hg)
  Log Koa (Koawin est  ): 13.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00523 
       Octanol/air (Koa) model:  6.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5816 E-12 cm3/molecule-sec
      Half-Life =     0.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5237
      Log Koc:  3.719 

 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 = 1.678 (BCF = 47.66)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.892E+008  hours   (3.288E+007 days)
    Half-Life from Model Lake :  8.61E+009  hours   (3.587E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       1.08e-005       20.4         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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