ChemSpider 2D Image | (2R)-2-[(1R)-1-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-oxoethoxy]-3-hydroxypropanal | C10H11N5O5

(2R)-2-[(1R)-1-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-oxoethoxy]-3-hydroxypropanal

  • Molecular FormulaC10H11N5O5
  • Average mass281.225 Da
  • Monoisotopic mass281.076019 Da
  • ChemSpider ID4589116

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-[(1R)-1-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-oxoethoxy]-3-hydroxypropanal [ACD/IUPAC Name]
(2R)-2-[(1R)-1-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-oxoethoxy]-3-hydroxypropanal [German] [ACD/IUPAC Name]
(2R)-2-[(1R)-1-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-oxoéthoxy]-3-hydroxypropanal [French] [ACD/IUPAC Name]
9H-Purine-9-acetaldehyde, 2-amino-α-[(1R)-1-formyl-2-hydroxyethoxy]-3,6-dihydro-6-oxo-, (αR)- [ACD/Index Name]
(R)-2-((R)-1-(2-Amino-6-oxo-1H-purin-9(6H)-yl)-2-oxoethoxy)-3-hydroxypropanal
61074-06-4 [RN]
9H-Purine-9-acetaldehyde, 2-amino-α-(1-formyl-2-hydroxyethoxy)-1,6-dihydro-6-oxo-, (R-(R*,R*))-
Guanosine dialdehyde

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

ZINC03092794 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 618.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 327.7±34.3 °C
Index of Refraction: 1.760
Molar Refractivity: 63.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.48
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.14
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.14
Polar Surface Area: 149 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 89.3±7.0 dyne/cm
Molar Volume: 154.0±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) =  -5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-015  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  1e+006
       log Kow used: -5.41 (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:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.350E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.41  (KowWin est)
  Log Kaw used:  -20.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9943
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9550  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8214
   Biowin6 (MITI Non-Linear Model):   0.7092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6905
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.01E-010 Pa (1.51E-012 mm Hg)
  Log Koa (Koawin est  ): 14.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+004 
       Octanol/air (Koa) model:  133 
   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 = 260.2357 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.593 Min
   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    :  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: -5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.611E+018  hours   (2.338E+017 days)
    Half-Life from Model Lake : 6.121E+019  hours   (2.55E+018 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       3.97e-009       0.98         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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