ChemSpider 2D Image | 3-(2-Amino[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl acetate | C10H13N5O2

3-(2-Amino[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl acetate

  • Molecular FormulaC10H13N5O2
  • Average mass235.242 Da
  • Monoisotopic mass235.106918 Da
  • ChemSpider ID2044392

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-propanol, 2-amino-, acetate (ester) [ACD/Index Name]
3-(2-Amino[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl acetate [ACD/IUPAC Name]
3-(2-Amino[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl-acetat [German] [ACD/IUPAC Name]
85599-38-8 [RN]
Acétate de 3-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyle [French] [ACD/IUPAC Name]
[85599-38-8]
3-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl acetate
3-(2-Amino[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-propyl acetate
3-(2-AMINO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-6-YL)PROPYLACETATE
3-(2-amino-8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-6-yl)propyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03883706 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 60.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 47.13
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 47.63
Polar Surface Area: 95 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 161.2±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-007  (Modified Grain method)
    Subcooled liquid VP: 2.01E-005 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):  2315
       log Kow used: 1.28 (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:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -12.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6307
   Biowin2 (Non-Linear Model)     :   0.9182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2583
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3899
 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):  0.00268 Pa (2.01E-005 mm Hg)
  Log Koa (Koawin est  ): 13.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0389 
       Mackay model           :  0.0822 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9895 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  480.8
      Log Koc:  2.682 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.283 (BCF = 1.919)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+011  hours   (6.006E+009 days)
    Half-Life from Model Lake : 1.572E+012  hours   (6.552E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.98e-008       12.2         1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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