ChemSpider 2D Image | EC89AU638S | C9H16N6O3

EC89AU638S

  • Molecular FormulaC9H16N6O3
  • Average mass256.262 Da
  • Monoisotopic mass256.128387 Da
  • ChemSpider ID19975972
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3aS,4R,10aS)-2,6-Diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H,10H-pyrrolo[1,2-c]purin-10,10-diol [German] [ACD/IUPAC Name]
(3aS,4R,10aS)-2,6-Diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H,10H-pyrrolo[1,2-c]purine-10,10-diol [ACD/IUPAC Name]
(3aS,4R,10aS)-2,6-Diamino-4-(hydroxyméthyl)-3a,4,8,9-tétrahydro-1H,10H-pyrrolo[1,2-c]purine-10,10-diol [French] [ACD/IUPAC Name]
1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2,6-diamino-3a,4,8,9-tetrahydro-4-(hydroxymethyl)-, (3aS,4R,10aS)-
1H,10H-Pyrrolo[1,2-c]purine-10,10-diol, octahydro-4-(hydroxymethyl)-2,6-diimino-, (3aS,4R,10aS)- [ACD/Index Name]
58911-04-9 [RN]
Decarbamoylsaxitoxin
EC89AU638S
(3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H,8H-pyrrolo[1,2-c]purine-10,10-diol
4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purine-10,10-diol
More...
  • Miscellaneous
    • Chemical Class:

      A pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-<ital>c</ital>]purine carrying an additional hydroxymethyl substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning. ChEBI CHEBI:133919

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

Density: 2.3±0.1 g/cm3
Boiling Point: 485.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.5±6.0 kJ/mol
Flash Point: 247.3±31.5 °C
Index of Refraction: 2.011
Molar Refractivity: 56.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -1.99
ACD/LogD (pH 5.5): -5.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 148 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 144.3±7.0 dyne/cm
Molar Volume: 113.1±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) =  -4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-014  (Modified Grain method)
    Subcooled liquid VP: 2.91E-012 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: -4.34 (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 :   1.55E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.244E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.34  (KowWin est)
  Log Kaw used:  -22.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4159
   Biowin2 (Non-Linear Model)     :   0.0487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3569
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1653
 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):  3.88E-010 Pa (2.91E-012 mm Hg)
  Log Koa (Koawin est  ): 17.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E+003 
       Octanol/air (Koa) model:  1.77E+005 
   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 = 129.8860 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 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    :  15.59
      Log Koc:  1.193 

 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: -4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.059E+020  hours   (2.524E+019 days)
    Half-Life from Model Lake : 6.609E+021  hours   (2.754E+020 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       9.79e-012       1.98         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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