ChemSpider 2D Image | 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE | C22H26N8O3S

2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE

  • Molecular FormulaC22H26N8O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5257030
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1(6H)-Pyrimidineacetamide, 5-amino-N-[(1S)-4-[(diaminomethylene)amino]-1-(2-thiazolylcarbonyl)butyl]-2-(3-methylphenyl)-6-oxo- [ACD/Index Name]
2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
2-[5-Amino-2-(3-methylphenyl)-6-oxo-1(6H)-pyrimidinyl]-N-[(2S)-5-[(diaminomethylen)amino]-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]acetamid [German] [ACD/IUPAC Name]
2-[5-Amino-2-(3-methylphenyl)-6-oxo-1(6H)-pyrimidinyl]-N-[(2S)-5-[(diaminomethylene)amino]-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]acetamide [ACD/IUPAC Name]
2-[5-Amino-2-(3-méthylphényl)-6-oxo-1(6H)-pyrimidinyl]-N-[(2S)-5-[(diaminométhylène)amino]-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]acétamide [French] [ACD/IUPAC Name]
62A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  750.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-018  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  114.1
       log Kow used: 1.06 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -27.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1534
   Biowin2 (Non-Linear Model)     :   0.9412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9515  (months      )
   Biowin4 (Primary Survey Model) :   3.5149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0753
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5940
 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):  9.61E-013 Pa (7.21E-015 mm Hg)
  Log Koa (Koawin est  ): 28.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+006 
       Octanol/air (Koa) model:  4.26E+015 
   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 = 124.3280 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  4.489E+005
      Log Koc:  5.652 

 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 = -0.720 (BCF = 0.1905)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.939E+025  hours   (3.308E+024 days)
    Half-Life from Model Lake : 8.661E+026  hours   (3.609E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.76e-014       2.04         1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr




                    

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