ChemSpider 2D Image | 3-({2-Hydroxy-4-[2-(1,4,5,6-tetrahydro-2-pyrimidinylamino)ethoxy]benzoyl}amino)-N-(propoxycarbonyl)-L-alanine | C20H29N5O7

3-({2-Hydroxy-4-[2-(1,4,5,6-tetrahydro-2-pyrimidinylamino)ethoxy]benzoyl}amino)-N-(propoxycarbonyl)-L-alanine

  • Molecular FormulaC20H29N5O7
  • Average mass451.474 Da
  • Monoisotopic mass451.206696 Da
  • ChemSpider ID8392498

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-({2-Hydroxy-4-[2-(1,4,5,6-tetrahydro-2-pyrimidinylamino)ethoxy]benzoyl}amino)-N-(propoxycarbonyl)-L-alanin [German] [ACD/IUPAC Name]
3-({2-Hydroxy-4-[2-(1,4,5,6-tetrahydro-2-pyrimidinylamino)ethoxy]benzoyl}amino)-N-(propoxycarbonyl)-L-alanine [ACD/IUPAC Name]
3-({2-Hydroxy-4-[2-(1,4,5,6-tétrahydro-2-pyrimidinylamino)éthoxy]benzoyl}amino)-N-(propoxycarbonyl)-L-alanine [French] [ACD/IUPAC Name]
L-Alanine, 3-[[2-hydroxy-4-[2-[(1,4,5,6-tetrahydro-2-pyrimidinyl)amino]ethoxy]benzoyl]amino]-N-(propoxycarbonyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 111.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 319.3±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-020  (Modified Grain method)
    Subcooled liquid VP: 2.38E-016 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):  157.7
       log Kow used: 0.28 (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:
       Aliphatic Amines-acid
       Esters-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.130E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -23.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1427
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4634  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0978  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1734
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0481
 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):  3.17E-014 Pa (2.38E-016 mm Hg)
  Log Koa (Koawin est  ): 23.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+007 
       Octanol/air (Koa) model:  1.79E+011 
   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 = 410.4784 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.761 Min
   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    :  2805
      Log Koc:  3.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.947E+022  hours   (8.112E+020 days)
    Half-Life from Model Lake : 2.124E+023  hours   (8.849E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.13e-009       0.625        1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

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