ChemSpider 2D Image | 2-Amino-5-({[3-(6-amino-9H-purin-9-yl)-4,5-dihydroxy-1-cyclopenten-1-yl]methyl}sulfonio)pentanoate | C16H22N6O4S

2-Amino-5-({[3-(6-amino-9H-purin-9-yl)-4,5-dihydroxy-1-cyclopenten-1-yl]methyl}sulfonio)pentanoate

  • Molecular FormulaC16H22N6O4S
  • Average mass394.449 Da
  • Monoisotopic mass394.142334 Da
  • ChemSpider ID128985

More details:






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

2-Amino-5-({[3-(6-amino-9H-purin-9-yl)-4,5-dihydroxy-1-cyclopenten-1-yl]methyl}sulfonio)pentanoat [German] [ACD/IUPAC Name]
2-Amino-5-({[3-(6-amino-9H-purin-9-yl)-4,5-dihydroxy-1-cyclopenten-1-yl]methyl}sulfonio)pentanoate [ACD/IUPAC Name]
2-Amino-5-({[3-(6-amino-9H-purin-9-yl)-4,5-dihydroxy-1-cyclopentén-1-yl]méthyl}sulfonio)pentanoate [French] [ACD/IUPAC Name]
Norvaline, 5-[[[3-(6-amino-9H-purin-9-yl)-4,5-dihydroxy-1-cyclopenten-1-yl]methyl]sulfonio]-, inner salt [ACD/Index Name]
90700-92-8 [RN]
S-Neplanocylmethionine
Sulfonium, (3-amino-3-carboxypropyl)((3-(6-amino-9H-purin-9-yl)-4,5-dihydroxy-1-cyclopenten-1-yl)methyl)methyl-, hydroxide, inner salt, (3R-(1(S*),3α,4β,5β))-

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 176 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) =  -2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-021  (Modified Grain method)
    Subcooled liquid VP: 5.77E-018 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):  186
       log Kow used: -2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9268e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Aromatic Amines-acid
       Vinyl/Allyl Alcohols-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.437E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.49  (KowWin est)
  Log Kaw used:  -25.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8700
   Biowin2 (Non-Linear Model)     :   0.3750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8580  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1246
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9799
 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):  7.69E-016 Pa (5.77E-018 mm Hg)
  Log Koa (Koawin est  ): 22.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E+009 
       Octanol/air (Koa) model:  1.35E+010 
   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 = 359.5626 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.418 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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: -2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.075E+023  hours   (3.365E+022 days)
    Half-Life from Model Lake : 8.809E+024  hours   (3.67E+023 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       1.53e-008       0.337        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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