ChemSpider 2D Image | {(3aR,4R,6R,6aS)-2,2-Dimethyl-6-[6-(methylamino)-9H-purin-9-yl]tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}methyl sulfamate | C15H22N6O5S

{(3aR,4R,6R,6aS)-2,2-Dimethyl-6-[6-(methylamino)-9H-purin-9-yl]tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}methyl sulfamate

  • Molecular FormulaC15H22N6O5S
  • Average mass398.437 Da
  • Monoisotopic mass398.137238 Da
  • ChemSpider ID8153776
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

{(3aR,4R,6R,6aS)-2,2-Dimethyl-6-[6-(methylamino)-9H-purin-9-yl]tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}methyl sulfamate [ACD/IUPAC Name]
{(3aR,4R,6R,6aS)-2,2-Dimethyl-6-[6-(methylamino)-9H-purin-9-yl]tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}methylsulfamat [German] [ACD/IUPAC Name]
Sulfamate de {(3aR,4R,6R,6aS)-2,2-diméthyl-6-[6-(méthylamino)-9H-purin-9-yl]tétrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}méthyle [French] [ACD/IUPAC Name]
Sulfamic acid, [(3aR,4R,6R,6aS)-tetrahydro-2,2-dimethyl-6-[6-(methylamino)-9H-purin-9-yl]-4H-cyclopenta[d]-1,3-dioxol-4-yl]methyl ester [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 639.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.3±34.3 °C
Index of Refraction: 1.752
Molar Refractivity: 93.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 74.14
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 100.40
Polar Surface Area: 152 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 71.5±7.0 dyne/cm
Molar Volume: 228.9±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) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  280.5
       log Kow used: -0.31 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.663E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -17.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5545
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9543  (months      )
   Biowin4 (Primary Survey Model) :   2.9916  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4238
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6563
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 17.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  6.61E+004 
   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 = 222.7809 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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    :  76.68
      Log Koc:  1.885 

 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: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.626E+016  hours   (1.094E+015 days)
    Half-Life from Model Lake : 2.865E+017  hours   (1.194E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.96e-009       1.15         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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