ChemSpider 2D Image | MFCD00064326 | C413CH10O5

MFCD00064326

  • Molecular FormulaC413CH10O5
  • Average mass151.123 Da
  • Monoisotopic mass151.056183 Da
  • ChemSpider ID17339892

  • defined stereocentres - 3 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

83379-40-2 [RN]
D-(2-13C)Ribofuranose [ACD/IUPAC Name]
D-(2-13C)Ribofuranose [German] [ACD/IUPAC Name]
D-(2-13C)Ribofuranose [French] [ACD/IUPAC Name]
D-[2-13C]ribose
D-Ribofuranose-2-13C [ACD/Index Name]
D-Ribose-2-13C
MFCD00064326
(3R,4S,5R)-5-(Hydroxymethyl)(313C)oxolane-2,3,4-triol
[2-13C]-D-Ribose

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

310840_ALDRICH [DBID]
nchembio.93-comp14 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 78.8±3.0 dyne/cm
Molar Volume: 89.3±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) =  -2.43
    Log Kow (Exper. database match) =  -2.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-007  (Modified Grain method)
    MP  (exp database):  95 deg C
    Subcooled liquid VP: 4.6E-006 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: -2.32 (expkow database)
       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 :   2.00E-013  atm-m3/mole
   Group Method:   6.00E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.32  (exp database)
  Log Kaw used:  -11.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9636
   Biowin2 (Non-Linear Model)     :   0.8720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4986  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1392  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0107
   Biowin6 (MITI Non-Linear Model):   0.8821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2937
 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):  0.000613 Pa (4.6E-006 mm Hg)
  Log Koa (Koawin est  ): 8.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  0.000144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7932 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.216 (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: -2.32 (expkow database)

 Volatilization from Water:
    Henry LC:  2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.587E+009  hours   (1.495E+008 days)
    Half-Life from Model Lake : 3.913E+010  hours   (1.63E+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       8.24e-006       4.15         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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