ChemSpider 2D Image | 5'-O-[(2-Hydroxy-3,3-dimethylbutanoyl)sulfamoyl]adenosine | C16H24N6O8S

5'-O-[(2-Hydroxy-3,3-dimethylbutanoyl)sulfamoyl]adenosine

  • Molecular FormulaC16H24N6O8S
  • Average mass460.462 Da
  • Monoisotopic mass460.137634 Da
  • ChemSpider ID17248262

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

5'-O-[(2-Hydroxy-3,3-dimethylbutanoyl)sulfamoyl]adenosin [German] [ACD/IUPAC Name]
5'-O-[(2-Hydroxy-3,3-dimethylbutanoyl)sulfamoyl]adenosine [ACD/IUPAC Name]
5'-O-[(2-Hydroxy-3,3-diméthylbutanoyl)sulfamoyl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[(2-hydroxy-3,3-dimethyl-1-oxobutyl)amino]sulfonyl]- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.734
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 220 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 78.7±7.0 dyne/cm
Molar Volume: 256.0±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) =  -2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  775.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-024  (Modified Grain method)
    Subcooled liquid VP: 7.15E-021 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):  4738
       log Kow used: -2.20 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.315E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.20  (KowWin est)
  Log Kaw used:  -23.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2395
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1967
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0466
 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):  9.53E-019 Pa (7.15E-021 mm Hg)
  Log Koa (Koawin est  ): 21.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E+012 
       Octanol/air (Koa) model:  4.29E+008 
   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 = 247.4128 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 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: -2.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+022  hours   (5.915E+020 days)
    Half-Life from Model Lake : 1.549E+023  hours   (6.453E+021 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       0.000459        1.04         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 969 hr

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