ChemSpider 2D Image | (2'R,3'R,4'S,5'R)-3',4'-Dihydroxy-5'-(hydroxymethyl)-2',3',4',5'-tetrahydro-2,2'-bifuran-4-carboxamide | C10H13NO6

(2'R,3'R,4'S,5'R)-3',4'-Dihydroxy-5'-(hydroxymethyl)-2',3',4',5'-tetrahydro-2,2'-bifuran-4-carboxamide

  • Molecular FormulaC10H13NO6
  • Average mass243.213 Da
  • Monoisotopic mass243.074280 Da
  • ChemSpider ID8212975
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2'R,3'R,4'S,5'R)-3',4'-Dihydroxy-5'-(hydroxymethyl)-2',3',4',5'-tetrahydro-2,2'-bifuran-4-carboxamid [German] [ACD/IUPAC Name]
(2'R,3'R,4'S,5'R)-3',4'-Dihydroxy-5'-(hydroxymethyl)-2',3',4',5'-tetrahydro-2,2'-bifuran-4-carboxamide [ACD/IUPAC Name]
(2'R,3'R,4'S,5'R)-3',4'-Dihydroxy-5'-(hydroxyméthyl)-2',3',4',5'-tétrahydro-2,2'-bifurane-4-carboxamide [French] [ACD/IUPAC Name]
D-allo-Nona-1,3-dienitol, 2-(aminocarbonyl)-1,4:5,8-dianhydro-2,3-dideoxy- [ACD/Index Name]
161407-66-5 [RN]
3-FURANCARBOXAMIDE, 5-B-D-RIBOFURANOSYL-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 280.8±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.12
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.03
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.03
Polar Surface Area: 126 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 158.0±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) =  -1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-012  (Modified Grain method)
    Subcooled liquid VP: 2.25E-010 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: -1.97 (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 :   1.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.97  (KowWin est)
  Log Kaw used:  -17.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9707
   Biowin2 (Non-Linear Model)     :   0.8976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0787  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0809  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6935
   Biowin6 (MITI Non-Linear Model):   0.4599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3958
 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):  3E-008 Pa (2.25E-010 mm Hg)
  Log Koa (Koawin est  ): 15.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  356 
   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 =  80.8639 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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: -1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.045E+015  hours   (2.102E+014 days)
    Half-Life from Model Lake : 5.503E+016  hours   (2.293E+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       2.2e-008        3.18         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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