ChemSpider 2D Image | 6-Amino-2-[(1S)-3-amino-1-{[(2S)-3-amino-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-oxopropyl]amino}-3-oxopropyl]-5-methyl-4-pyrimidinecarboxylic acid | C17H27N7O6

6-Amino-2-[(1S)-3-amino-1-{[(2S)-3-amino-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-oxopropyl]amino}-3-oxopropyl]-5-methyl-4-pyrimidinecarboxylic acid

  • Molecular FormulaC17H27N7O6
  • Average mass425.440 Da
  • Monoisotopic mass425.202271 Da
  • ChemSpider ID9048868

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-Pyrimidinecarboxylic acid, 6-amino-2-[(1S)-3-amino-1-[[(2S)-3-amino-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-oxopropyl]amino]-3-oxopropyl]-5-methyl- [ACD/Index Name]
6-Amino-2-[(1S)-3-amino-1-{[(2S)-3-amino-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-oxopropyl]amino}-3-oxopropyl]-5-methyl-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
6-Amino-2-[(1S)-3-amino-1-{[(2S)-3-amino-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-oxopropyl]amino}-3-oxopropyl]-5-methyl-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
Acide 6-amino-2-[(1S)-3-amino-1-{[(2S)-3-amino-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-3-oxopropyl]amino}-3-oxopropyl]-5-méthyl-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 792.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 433.0±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -2.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 226 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 312.2±3.0 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) =  -4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-017  (Modified Grain method)
    Subcooled liquid VP: 1.2E-013 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):  2.806e+005
       log Kow used: -4.02 (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
       Aromatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.02  (KowWin est)
  Log Kaw used:  -30.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0125
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7942  (months      )
   Biowin4 (Primary Survey Model) :   3.5591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0575
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1601
 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):  1.6E-011 Pa (1.2E-013 mm Hg)
  Log Koa (Koawin est  ): 26.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+005 
       Octanol/air (Koa) model:  2.82E+013 
   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 = 199.4564 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 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    :  25.04
      Log Koc:  1.399 

 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: -4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.949E+028  hours   (2.479E+027 days)
    Half-Life from Model Lake :  6.49E+029  hours   (2.704E+028 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       4.18e-018       1.29         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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