ChemSpider 2D Image | sec-Butyl 3-(6-amino-9H-purin-9-yl)-2-hydroxypropanoate | C12H17N5O3

sec-Butyl 3-(6-amino-9H-purin-9-yl)-2-hydroxypropanoate

  • Molecular FormulaC12H17N5O3
  • Average mass279.295 Da
  • Monoisotopic mass279.133148 Da
  • ChemSpider ID111408

More details:

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

3-(6-Amino-9H-purin-9-yl)-2-hydroxypropanoate de sec-butyle [French] [ACD/IUPAC Name]
9H-Purine-9-propanoic acid, 6-amino-α-hydroxy-, 1-methylpropyl ester [ACD/Index Name]
butan-2-yl 3-(6-amino-9H-purin-9-yl)-2-hydroxypropanoate
sec-Butyl 3-(6-amino-9H-purin-9-yl)-2-hydroxypropanoate [ACD/IUPAC Name]
sec-Butyl-3-(6-amino-9H-purin-9-yl)-2-hydroxypropanoat [German] [ACD/IUPAC Name]
3-(6-Amino-purin-9-yl)-2-hydroxy-propionic acid sec-butyl ester
94458-82-9 [RN]
9H-Purine-9-propanoic acid, 6-amino-a-hydroxy-, 1-methylpropyl ester
Ahpa isobutyl ester

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

AIDS208835 [DBID]
AIDS-208835 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 523.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 270.4±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 70.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 57.77
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 61.33
Polar Surface Area: 116 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 189.8±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-012  (Modified Grain method)
    Subcooled liquid VP: 7.16E-010 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):  1388
       log Kow used: -0.29 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.449E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7137
   Biowin2 (Non-Linear Model)     :   0.9116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2431
   Biowin6 (MITI Non-Linear Model):   0.0851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2332
 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):  9.55E-008 Pa (7.16E-010 mm Hg)
  Log Koa (Koawin est  ): 12.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  1.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1792 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.794E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.845  days   
  Kb Half-Life at pH 7:     138.447  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.656E+011  hours   (2.357E+010 days)
    Half-Life from Model Lake :  6.17E+012  hours   (2.571E+011 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       4.02e-005       1.23         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

Click to predict properties on the Chemicalize site


Advertisement