ChemSpider 2D Image | Nalpha-Acetyl-N-{1-[(4-cyanophenyl)carbamoyl]-4-piperidinyl}-2-methoxy-O-methyltyrosinamide | C26H31N5O5

Nα-Acetyl-N-{1-[(4-cyanophenyl)carbamoyl]-4-piperidinyl}-2-methoxy-O-methyltyrosinamide

  • Molecular FormulaC26H31N5O5
  • Average mass493.555 Da
  • Monoisotopic mass493.232513 Da
  • ChemSpider ID4987812

More details:

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

1-Piperidinecarboxamide, 4-[[2-(acetylamino)-3-(2,4-dimethoxyphenyl)-1-oxopropyl]amino]-N-(4-cyanophenyl)- [ACD/Index Name]
Nα-Acetyl-N-{1-[(4-cyanophenyl)carbamoyl]-4-piperidinyl}-2-methoxy-O-methyltyrosinamide [ACD/IUPAC Name]
Nα-Acétyl-N-{1-[(4-cyanophényl)carbamoyl]-4-pipéridinyl}-2-méthoxy-O-méthyltyrosinamide [French] [ACD/IUPAC Name]
Nα-Acetyl-N-{1-[(4-cyanphenyl)carbamoyl]-4-piperidinyl}-2-methoxy-O-methyltyrosinamid [German] [ACD/IUPAC Name]

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

ASN 07029401 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 854.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 470.7±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.95
ACD/KOC (pH 5.5): 241.18
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.95
ACD/KOC (pH 7.4): 241.18
Polar Surface Area: 133 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 384.2±5.0 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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  777.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-019  (Modified Grain method)
    Subcooled liquid VP: 1.38E-015 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):  2.123
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -24.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5584
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7266  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0029
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5786
 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):  1.84E-013 Pa (1.38E-015 mm Hg)
  Log Koa (Koawin est  ): 27.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+007 
       Octanol/air (Koa) model:  3.74E+014 
   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 = 249.0214 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   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    :  1.014E+004
      Log Koc:  4.006 

 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 = 1.378 (BCF = 23.86)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.616E+023  hours   (6.733E+021 days)
    Half-Life from Model Lake : 1.763E+024  hours   (7.345E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       3.9e-011        1.03         1000       
   Water     9.5             4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  0.131           3.89e+004    0          
     Persistence Time: 5.47e+003 hr

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