ChemSpider 2D Image | (3aS)-2,6-Diamino-4-methyl-3a,4,8,9-tetrahydro-3H,10H-pyrrolo[1,2-c]purine-10,10-diol | C9H16N6O2

(3aS)-2,6-Diamino-4-methyl-3a,4,8,9-tetrahydro-3H,10H-pyrrolo[1,2-c]purine-10,10-diol

  • Molecular FormulaC9H16N6O2
  • Average mass240.262 Da
  • Monoisotopic mass240.133469 Da
  • ChemSpider ID2299911

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(3aS)-2,6-Diamino-4-methyl-3a,4,8,9-tetrahydro-3H,10H-pyrrolo[1,2-c]purin-10,10-diol [German] [ACD/IUPAC Name]
(3aS)-2,6-Diamino-4-methyl-3a,4,8,9-tetrahydro-3H,10H-pyrrolo[1,2-c]purine-10,10-diol [ACD/IUPAC Name]
(3aS)-2,6-Diamino-4-méthyl-3a,4,8,9-tétrahydro-3H,10H-pyrrolo[1,2-c]purine-10,10-diol [French] [ACD/IUPAC Name]
3H,10H-Pyrrolo[1,2-c]purine-10,10-diol, 2,6-diamino-3a,4,8,9-tetrahydro-4-methyl-, (3aS)- [ACD/Index Name]
143084-69-9 [RN]
1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2,6-diamino-3a,4,8,9-tetrahydro-4-methyl-, (3aS-(3aα,4α,10aR*))-
Decarbamoyloxysaxitoxin

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

Density: 2.1±0.1 g/cm3
Boiling Point: 529.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.6±6.0 kJ/mol
Flash Point: 274.1±32.9 °C
Index of Refraction: 1.960
Molar Refractivity: 55.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -2.64
ACD/LogD (pH 5.5): -5.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 118.0±7.0 dyne/cm
Molar Volume: 114.9±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) =  -2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-012  (Modified Grain method)
    Subcooled liquid VP: 2.32E-010 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: -2.88 (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 :   3.21E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.421E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.88  (KowWin est)
  Log Kaw used:  -20.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2653
   Biowin2 (Non-Linear Model)     :   0.0208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2440  (months      )
   Biowin4 (Primary Survey Model) :   3.1942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1973
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0731
 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):  3.09E-008 Pa (2.32E-010 mm Hg)
  Log Koa (Koawin est  ): 18.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97 
       Octanol/air (Koa) model:  2.47E+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 = 140.9345 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 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    :  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: -2.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.827E+019  hours   (1.178E+018 days)
    Half-Life from Model Lake : 3.084E+020  hours   (1.285E+019 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       1.92e-012       1.82         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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