ChemSpider 2D Image | Toxin C1 | C10H17N7O11S2

Toxin C1

  • Molecular FormulaC10H17N7O11S2
  • Average mass475.412 Da
  • Monoisotopic mass475.042755 Da
  • ChemSpider ID10479746
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3aS,4R,9R,10aS)-2,6-Diammonio-10,10-dihydroxy-4-{[(sulfonatocarbamoyl)oxy]methyl}-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-9-yl sulfate [ACD/IUPAC Name]
(3aS,4R,9R,10aS)-2,6-Diammonio-10,10-dihydroxy-4-{[(sulfonatocarbamoyl)oxy]methyl}-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-9-ylsulfat [German] [ACD/IUPAC Name]
1H,8H-Pyrrolo[1,2-c]purine-2,6-diiminium, hexahydro-10,10-dihydroxy-4-[[[(sulfoamino)carbonyl]oxy]methyl]-9-(sulfooxy)-, bis(inner salt), (3aS,4R,9R,10aS)- [ACD/Index Name]
80173-30-4 [RN]
N-sulfo-11a-hydroxysaxitoxin sulfate
Sulfate de (3aS,4R,9R,10aS)-2,6-diammonio-10,10-dihydroxy-4-{[(sulfonatocarbamoyl)oxy]méthyl}-3a,4,9,10-tétrahydro-1H,8H-pyrrolo[1,2-c]purin-9-yle [French] [ACD/IUPAC Name]
Toxin C1

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.17
ACD/LogD (pH 5.5): -6.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 310 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) =  -9.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  781.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-025  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  1e+006
       log Kow used: -9.57 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-039  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.911E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -9.57  (KowWin est)
  Log Kaw used:  -37.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1534
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7243  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4605
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  5.47E-019 Pa (4.1E-021 mm Hg)
  Log Koa (Koawin est  ): 27.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+012 
       Octanol/air (Koa) model:  6.87E+014 
   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 = 259.4394 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.684 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]:
  Total Kb for pH > 8 at 25 deg C :  8.906E+002  L/mol-sec
  Kb Half-Life at pH 8:      12.970  minutes
  Kb Half-Life at pH 7:       2.162  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -9.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-039 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.432E+035  hours   (2.263E+034 days)
    Half-Life from Model Lake : 5.926E+036  hours   (2.469E+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       1.41e-017       0.99         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr




                    

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