ChemSpider 2D Image | N~2~-[(3,5-Difluorophenyl)acetyl]-N-{1-[2-(2,3-dihydro-1H-inden-1-ylamino)ethyl]-1H-imidazol-4-yl}-L-norvalinamide | C27H31F2N5O2

N2-[(3,5-Difluorophenyl)acetyl]-N-{1-[2-(2,3-dihydro-1H-inden-1-ylamino)ethyl]-1H-imidazol-4-yl}-L-norvalinamide

  • Molecular FormulaC27H31F2N5O2
  • Average mass495.564 Da
  • Monoisotopic mass495.244568 Da
  • ChemSpider ID17270438

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

Benzeneacetamide, N-[(1S)-1-[[[1-[2-[(2,3-dihydro-1H-inden-1-yl)amino]ethyl]-1H-imidazol-4-yl]amino]carbonyl]butyl]-3,5-difluoro- [ACD/Index Name]
N2-[(3,5-Difluorophenyl)acetyl]-N-{1-[2-(2,3-dihydro-1H-inden-1-ylamino)ethyl]-1H-imidazol-4-yl}-L-norvalinamide [ACD/IUPAC Name]
N2-[(3,5-Difluorphenyl)acetyl]-N-{1-[2-(2,3-dihydro-1H-inden-1-ylamino)ethyl]-1H-imidazol-4-yl}-L-norvalinamid [German] [ACD/IUPAC Name]
N2-[2-(3,5-Difluorophényl)acétyl]-N-{1-[2-(2,3-dihydro-1H-indén-1-ylamino)éthyl]-1H-imidazol-4-yl}-L-norvalinamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 776.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 423.6±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 134.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.38
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 19.94
ACD/KOC (pH 7.4): 121.29
Polar Surface Area: 88 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 381.8±7.0 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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-018  (Modified Grain method)
    Subcooled liquid VP: 1.95E-014 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):  0.4904
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -15.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4249
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0565  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3210
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4532
 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):  2.6E-012 Pa (1.95E-014 mm Hg)
  Log Koa (Koawin est  ): 19.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+006 
       Octanol/air (Koa) model:  8.49E+006 
   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 = 310.0097 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.842 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.385E+006
      Log Koc:  6.141 

 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 = 2.179 (BCF = 150.9)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.351E+014  hours   (1.396E+013 days)
    Half-Life from Model Lake : 3.655E+015  hours   (1.523E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000738        0.828        1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.971           3.89e+004    0          
     Persistence Time: 7.38e+003 hr

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