ChemSpider 2D Image | (3aS,4R,9S,10aS)-2-Ammonio-4-[(carbamoyloxy)methyl]-5,10,10-trihydroxy-6-iminio-3a,4,5,6,9,10-hexahydro-1H,8H-pyrrolo[1,2-c]purin-9-yl sulfate | C10H18N7O9S

(3aS,4R,9S,10aS)-2-Ammonio-4-[(carbamoyloxy)methyl]-5,10,10-trihydroxy-6-iminio-3a,4,5,6,9,10-hexahydro-1H,8H-pyrrolo[1,2-c]purin-9-yl sulfate

  • Molecular FormulaC10H18N7O9S
  • Average mass412.356 Da
  • Monoisotopic mass412.088135 Da
  • ChemSpider ID10472998

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,4R,9S,10aS)-2-Ammonio-4-[(carbamoyloxy)methyl]-5,10,10-trihydroxy-6-iminio-3a,4,5,6,9,10-hexahydro-1H,8H-pyrrolo[1,2-c]purin-9-yl sulfate [ACD/IUPAC Name]
(3aS,4R,9S,10aS)-2-Ammonio-4-[(carbamoyloxy)methyl]-5,10,10-trihydroxy-6-iminio-3a,4,5,6,9,10-hexahydro-1H,8H-pyrrolo[1,2-c]purin-9-ylsulfat [German] [ACD/IUPAC Name]
1H,8H-Pyrrolo[1,2-c]purine-2,6-diiminium, 4-[[(aminocarbonyl)oxy]methyl]hexahydro-5,10,10-trihydroxy-9-(sulfooxy)-, inner salt, (3aS,4R,9S,10aS)- [ACD/Index Name]
Sulfate de (3aS,4R,9S,10aS)-2-ammonio-4-[(carbamoyloxy)méthyl]-5,10,10-trihydroxy-6-iminio-3a,4,5,6,9,10-hexahydro-1H,8H-pyrrolo[1,2-c]purin-9-yle [French] [ACD/IUPAC Name]
11§-hydroxyneosaxitoxin sulfate

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: 16
#H bond donors: 10
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.21
ACD/LogD (pH 5.5): -6.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 270 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) =  -6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-022  (Modified Grain method)
    Subcooled liquid VP: 3.68E-019 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):  1e+006
       log Kow used: -6.71 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-039  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.905E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.71  (KowWin est)
  Log Kaw used:  -36.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2634
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8192  (months      )
   Biowin4 (Primary Survey Model) :   3.1410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3134
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1920
 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):  4.91E-017 Pa (3.68E-019 mm Hg)
  Log Koa (Koawin est  ): 30.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+010 
       Octanol/air (Koa) model:  3.06E+017 
   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 = 262.2994 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.360 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    :  12.22
      Log Koc:  1.087 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -6.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-039 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.109E+035  hours   (1.295E+034 days)
    Half-Life from Model Lake : 3.391E+036  hours   (1.413E+035 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       2.74e-019       0.979        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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