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Search term: MF = 'C_{23}H_{28}N_{4}O_{7}'
ChemSpider 2D Image | O-Methyl-Nalpha-({(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(3-pyridinylcarbonyl)amino]cyclohexyl}carbonyl)-L-tyrosinamide | C23H28N4O7

O-Methyl-Nα-({(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(3-pyridinylcarbonyl)amino]cyclohexyl}carbonyl)-L-tyrosinamide

  • Molecular FormulaC23H28N4O7
  • Average mass472.491 Da
  • Monoisotopic mass472.195801 Da
  • ChemSpider ID5477764

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-Pyridinecarboxamide, N-[(1S,2R,3R,5S)-5-[[[(1S)-2-amino-1-[(4-methoxyphenyl)methyl]-2-oxoethyl]amino]carbonyl]-2,3,5-trihydroxycyclohexyl]- [ACD/Index Name]
O-Methyl-Nα-({(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(3-pyridinylcarbonyl)amino]cyclohexyl}carbonyl)-L-tyrosinamid [German] [ACD/IUPAC Name]
O-Methyl-Nα-({(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(3-pyridinylcarbonyl)amino]cyclohexyl}carbonyl)-L-tyrosinamide [ACD/IUPAC Name]
O-Méthyl-Nα-({(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(3-pyridinylcarbonyl)amino]cyclohexyl}carbonyl)-L-tyrosinamide [French] [ACD/IUPAC Name]

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

ZINC04221871 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 897.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.7±3.0 kJ/mol
Flash Point: 496.7±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.10
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.24
Polar Surface Area: 184 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 79.5±5.0 dyne/cm
Molar Volume: 329.5±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) =  -1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  815.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-026  (Modified Grain method)
    Subcooled liquid VP: 2.64E-022 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):  1734
       log Kow used: -1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.78  (KowWin est)
  Log Kaw used:  -23.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3186
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7531  (months      )
   Biowin4 (Primary Survey Model) :   3.8776  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2745
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3695
 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):  3.52E-020 Pa (2.64E-022 mm Hg)
  Log Koa (Koawin est  ): 22.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+013 
       Octanol/air (Koa) model:  4.06E+009 
   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 =  93.3054 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.376 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    :  55.78
      Log Koc:  1.746 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.195E+022  hours   (2.164E+021 days)
    Half-Life from Model Lake : 5.667E+023  hours   (2.361E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.003           2.75         1000       
   Water     49.6            1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  0.0964          1.3e+004     0          
     Persistence Time: 1.16e+003 hr

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