ChemSpider 2D Image | [R-(R*,R*)]-6-Amino-a,b-dihydroxy-9H-purine-9-butanoic Acid | C9H11N5O4

[R-(R*,R*)]-6-Amino-a,b-dihydroxy-9H-purine-9-butanoic Acid

  • Molecular FormulaC9H11N5O4
  • Average mass253.215 Da
  • Monoisotopic mass253.081100 Da
  • ChemSpider ID140628
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source

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

(2R,3R)-4-(6-Amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid [ACD/IUPAC Name]
(2R,3R)-4-(6-Amino-9H-purin-9-yl)-2,3-dihydroxybutansäure [German] [ACD/IUPAC Name]
[R-(R*,R*)]-6-Amino-a,b-dihydroxy-9H-purine-9-butanoic Acid
23918-98-1 [RN]
9H-Purine-9-butanoic acid, 6-amino-α,β-dihydroxy-, (αR,βR)- [ACD/Index Name]
Acide (2R,3R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoïque [French] [ACD/IUPAC Name]
(2R,3R)-4-(6-amino-9-purinyl)-2,3-dihydroxybutanoic acid
(2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid
(2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-butanoic acid
(2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-butyric acid

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

Density: 1.9±0.1 g/cm3
Boiling Point: 721.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 390.0±35.7 °C
Index of Refraction: 1.823
Molar Refractivity: 57.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -3.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 100.0±7.0 dyne/cm
Molar Volume: 131.4±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) =  -1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-014  (Modified Grain method)
    Subcooled liquid VP: 6.46E-012 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):  2.406e+004
       log Kow used: -1.10 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.121E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.10  (KowWin est)
  Log Kaw used:  -17.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7834
   Biowin2 (Non-Linear Model)     :   0.5950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1892  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2691
   Biowin6 (MITI Non-Linear Model):   0.0833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5140
 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):  8.61E-010 Pa (6.46E-012 mm Hg)
  Log Koa (Koawin est  ): 16.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+003 
       Octanol/air (Koa) model:  4.26E+003 
   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 = 218.4852 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.318E+015  hours   (3.466E+014 days)
    Half-Life from Model Lake : 9.075E+016  hours   (3.781E+015 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       5.43e-007       1.18         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr


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