ChemSpider 2D Image | Nicotinamide riboside | C11H15N2O5

Nicotinamide riboside

  • Molecular FormulaC11H15N2O5
  • Average mass255.247 Da
  • Monoisotopic mass255.097549 Da
  • ChemSpider ID388956
  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxamide
1341-23-7 [RN]
3-(aminocarbonyl)-1-β-D-ribofuranosyl-Pyridinium
3-Carbamoyl-1-(β-D-ribofuranosyl)pyridinium [German] [ACD/IUPAC Name]
3-Carbamoyl-1-(β-D-ribofuranosyl)pyridinium [ACD/IUPAC Name]
3-Carbamoyl-1-(β-D-ribofuranosyl)pyridinium [French] [ACD/IUPAC Name]
Nicotinamide riboside [Wiki]
Pyridinium, 3-(aminocarbonyl)-1-β-D-ribofuranosyl- [ACD/Index Name]
1-b-D-ribosyl-3-Pyridinecarboxamide
1-β-D-ribosyl-3-Pyridinecarboxamide
More...

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

C03150 [DBID]
CHEBI:15927 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.30
ACD/LogD (pH 5.5): -4.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-013  (Modified Grain method)
    Subcooled liquid VP: 3.56E-011 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):  9494
       log Kow used: -1.10 (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 :   4.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.10  (KowWin est)
  Log Kaw used:  -18.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9650
   Biowin2 (Non-Linear Model)     :   0.8807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0521  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6963
   Biowin6 (MITI Non-Linear Model):   0.3408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2113
 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):  4.75E-009 Pa (3.56E-011 mm Hg)
  Log Koa (Koawin est  ): 17.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  632 
       Octanol/air (Koa) model:  1.04E+005 
   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 =  40.7011 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -1.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.038E+017  hours   (8.491E+015 days)
    Half-Life from Model Lake : 2.223E+018  hours   (9.263E+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       3.71e-009       6.31         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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