ChemSpider 2D Image | Toxin C2 | C10H17N7O11S2

Toxin C2

  • Molecular FormulaC10H17N7O11S2
  • Average mass475.412 Da
  • Monoisotopic mass475.042755 Da
  • ChemSpider ID94734
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

({[(3aS,4R,9S,10aS)-2,6-Diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid [ACD/IUPAC Name]
({[(3aS,4R,9S,10aS)-2,6-Diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamidsäure [German] [ACD/IUPAC Name]
80226-62-6 [RN]
Acide ({[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tétrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]méthoxy}carbonyl)sulfamique [French] [ACD/IUPAC Name]
Carbamic acid, N-sulfo-, [(3aS,4R,9S,10aS)-2,6-diamino-3a,4,9,10-tetrahydro-10,10-dihydroxy-9-(sulfooxy)-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl ester [ACD/Index Name]
N-sulfo-11§-hydroxysaxitoxin sulfate
Toxin C2
[(4R,9S,10AS,10BS)-2,6-DIAMINO-10,10-DIHYDROXY-4-({[(SULFOAMINO)CARBONYL]OXY}METHYL)-3H,4H,8H,9H,10BH-PYRROLO[1,2-C]PURIN-9-YL]OXIDANESULFONIC ACID
[(4R,9S,10AS,10BS)-2,6-DIAMINO-10,10-DIHYDROXY-4-({[(SULFOAMINO)CARBONYL]OXY}METHYL)-3H,4H,8H,9H,10H,10BH-PYRROLO[1,2-C]PURIN-9-YL]OXIDANESULFONIC ACID
80248-94-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.962
Molar Refractivity: 88.6±0.5 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.72
ACD/LogD (pH 5.5): -8.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 306 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 176.0±7.0 dyne/cm
Molar Volume: 181.8±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) =  -11.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  817.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-026  (Modified Grain method)
    Subcooled liquid VP: 2.13E-022 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: -11.35 (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]:  2.602E-032 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -11.35  (KowWin est)
  Log Kaw used:  -37.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.667
      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):  2.84E-020 Pa (2.13E-022 mm Hg)
  Log Koa (Koawin est  ): 25.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+014 
       Octanol/air (Koa) model:  1.14E+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 = 151.0787 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   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    :  12.7
      Log Koc:  1.104 

 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: -11.35 (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       2.82e-016       1.7          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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