ChemSpider 2D Image | 5'-O-(L-Serylsulfamoyl)adenosine | C13H19N7O8S

5'-O-(L-Serylsulfamoyl)adenosine

  • Molecular FormulaC13H19N7O8S
  • Average mass433.397 Da
  • Monoisotopic mass433.101593 Da
  • ChemSpider ID393288
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

5'-O-(L-Serylsulfamoyl)adenosin [German] [ACD/IUPAC Name]
5'-O-(L-Serylsulfamoyl)adenosine [ACD/IUPAC Name]
5'-O-(L-Sérylsulfamoyl)adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]sulfonyl]- [ACD/Index Name]
(R)-RETRO-THIORPHAN
5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE
5'-O-(N-(L-Seryl)-Sulphamoyl)adenosine
SSA

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

RRT [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.858
Molar Refractivity: 90.8±0.5 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.67
ACD/LogD (pH 5.5): -4.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 246 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 115.4±7.0 dyne/cm
Molar Volume: 201.8±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) =  -3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  786.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-025  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  1.176e+005
       log Kow used: -3.63 (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:
       Aliphatic Amines
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.977E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.63  (KowWin est)
  Log Kaw used:  -30.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5901
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1024
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7297
 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):  3.79E-019 Pa (2.84E-021 mm Hg)
  Log Koa (Koawin est  ): 26.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E+012 
       Octanol/air (Koa) model:  7.73E+013 
   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 = 291.0400 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.461 Min
   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: -3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.697E+028  hours   (2.79E+027 days)
    Half-Life from Model Lake : 7.306E+029  hours   (3.044E+028 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       2.48e-010       0.882        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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