ChemSpider 2D Image | 2-deoxy-5-phosphono-ribose | C5H11O7P

2-deoxy-5-phosphono-ribose

  • Molecular FormulaC5H11O7P
  • Average mass214.110 Da
  • Monoisotopic mass214.024246 Da
  • ChemSpider ID21232284

More details:

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

2-Deoxy-5-O-phosphonopentofuranose [ACD/IUPAC Name]
2-deoxy-5-phosphono-ribose
2-Desoxy-5-O-phosphonopentofuranose [German] [ACD/IUPAC Name]
2-Désoxy-5-O-phosphonopentofuranose [French] [ACD/IUPAC Name]
Pentofuranose, 2-deoxy-, 5-(dihydrogen phosphate) [ACD/Index Name]
[(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methoxyphosphonic acid
{[(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Deoxyribose 5-monophosphate

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

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

Density: 1.8±0.1 g/cm3
Boiling Point: 531.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 275.2±32.9 °C
Index of Refraction: 1.572
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.67
ACD/LogD (pH 5.5): -5.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 87.3±3.0 dyne/cm
Molar Volume: 120.3±3.0 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) =  -2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 8.67E-009 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: -2.01 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.621E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.01  (KowWin est)
  Log Kaw used:  -18.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6157
   Biowin2 (Non-Linear Model)     :   0.2270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0373  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7880  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5054
   Biowin6 (MITI Non-Linear Model):   0.1859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8687
 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):  1.16E-006 Pa (8.67E-009 mm Hg)
  Log Koa (Koawin est  ): 16.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6 
       Octanol/air (Koa) model:  1.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6530 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.1
      Log Koc:  2.053 

 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: -2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.734E+017  hours   (7.226E+015 days)
    Half-Life from Model Lake : 1.892E+018  hours   (7.883E+016 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       1.17e-011       3.39         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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