ChemSpider 2D Image | sparsomycin | C13H19N3O5S2

sparsomycin

  • Molecular FormulaC13H19N3O5S2
  • Average mass361.437 Da
  • Monoisotopic mass361.076599 Da
  • ChemSpider ID4516413
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(2,4-dihydroxy-6-methylpyrimidin-5-yl)-N-(1-hydroxy-3-{[(methylsulfanyl)methyl]sulfinyl}propan-2-yl)prop-2-enamide
(2E)-N-(1-Hydroxy-3-{[(methylsulfanyl)methyl]sulfinyl}-2-propanyl)-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(1-Hydroxy-3-{[(methylsulfanyl)methyl]sulfinyl}-2-propanyl)-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(1-Hydroxy-3-{[(méthylsulfanyl)méthyl]sulfinyl}-2-propanyl)-3-(6-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)acrylamide [French] [ACD/IUPAC Name]
2-propenamide, 3-(2,4-dihydroxy-6-methyl-5-pyrimidinyl)-N-[2-hydroxy-1-[[[(methylthio)methyl]sulfinyl]methyl]ethyl]-, (2E)-
2-Propenamide, N-[2-hydroxy-1-[[[(methylthio)methyl]sulfinyl]methyl]ethyl]-3-(1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-5-pyrimidinyl)-, (2E)- [ACD/Index Name]
sparsomycin [INN]
(+)-Sparsomycin
(E)-3-(2,4-Dihydroxy-6-methyl-5-pyrimidinyl)-N-[2-hydroxy-1-(([(methylsulfanyl)methyl]sulfinyl)methyl)ethyl]-2-propenamide
(R,R) N-(1-Hydroxymethyl-2-methylsulfanylmethanesulfinyl-ethyl)-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 59729 [DBID]
SKI 28430 [DBID]
U 19183 [DBID]
U-19183 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.27
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.87
Polar Surface Area: 169 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 76.8±3.0 dyne/cm
Molar Volume: 246.5±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) =  -1.58
    Log Kow (Exper. database match) =  -1.71
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-020  (Modified Grain method)
    Subcooled liquid VP: 3.51E-017 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):  7467
       log Kow used: -1.71 (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:
       Imides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.71  (exp database)
  Log Kaw used:  -27.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9444
   Biowin2 (Non-Linear Model)     :   0.8436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0354
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0069
 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):  4.68E-015 Pa (3.51E-017 mm Hg)
  Log Koa (Koawin est  ): 25.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+008 
       Octanol/air (Koa) model:  7.01E+012 
   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 = 171.4866 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   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    :  13.08
      Log Koc:  1.116 

 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: -1.71 (expkow database)

 Volatilization from Water:
    Henry LC:  1.67E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.665E+025  hours   (2.777E+024 days)
    Half-Life from Model Lake : 7.271E+026  hours   (3.03E+025 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       1.45e-011       1.16         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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