ChemSpider 2D Image | (2R)-2-[(1R)-2-Oxo-1-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethoxy]propanal | C10H10N4O4

(2R)-2-[(1R)-2-Oxo-1-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethoxy]propanal

  • Molecular FormulaC10H10N4O4
  • Average mass250.211 Da
  • Monoisotopic mass250.070206 Da
  • ChemSpider ID112279

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-[(1R)-2-Oxo-1-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethoxy]propanal [ACD/IUPAC Name]
(2R)-2-[(1R)-2-Oxo-1-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethoxy]propanal [German] [ACD/IUPAC Name]
(2R)-2-[(1R)-2-Oxo-1-(6-oxo-3,6-dihydro-9H-purin-9-yl)éthoxy]propanal [French] [ACD/IUPAC Name]
9H-Purine-9-acetaldehyde, 3,6-dihydro-α-[(1R)-1-methyl-2-oxoethoxy]-6-oxo-, (αR)- [ACD/Index Name]
(R-(R*,R*))-1,6-Dihydro-α-(1-methyl-2-oxoethoxy)-6-oxo-9H-purine-9-acetaldehyde
(R)-2-((R)-2-Oxo-1-(6-oxo-1H-purin-9(6H)-yl)ethoxy)propanal
1527-96-4 [RN]
5'-Deoxyinosine dialdehyde
5'-Deoxyinox
71671-62-0 [RN]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 485.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.5±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 60.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.16
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.17
Polar Surface Area: 103 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 159.0±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) =  -4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-010  (Modified Grain method)
    Subcooled liquid VP: 3.78E-008 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: -4.55 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.55  (KowWin est)
  Log Kaw used:  -11.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8503
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7160
   Biowin6 (MITI Non-Linear Model):   0.5605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4916
 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):  5.04E-006 Pa (3.78E-008 mm Hg)
  Log Koa (Koawin est  ): 7.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.595 
       Octanol/air (Koa) model:  3.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.00029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.8777 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   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): 0.967 (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: -4.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.987E+010  hours   (8.281E+008 days)
    Half-Life from Model Lake : 2.168E+011  hours   (9.034E+009 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       2.19e-005       1.05         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

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