ChemSpider 2D Image | 2-Amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purine-6-sulfonamide | C10H14N6O5S

2-Amino-9-(2-deoxy-β-D-erythro-pentofuranosyl)-9H-purine-6-sulfonamide

  • Molecular FormulaC10H14N6O5S
  • Average mass330.320 Da
  • Monoisotopic mass330.074646 Da
  • ChemSpider ID10386937
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2-Amino-9-(2-deoxy-β-D-erythro-pentofuranosyl)-9H-purine-6-sulfonamide [ACD/IUPAC Name]
2-Amino-9-(2-desoxy-β-D-erythro-pentofuranosyl)-9H-purin-6-sulfonamid [German] [ACD/IUPAC Name]
2-Amino-9-(2-désoxy-β-D-érythro-pentofuranosyl)-9H-purine-6-sulfonamide [French] [ACD/IUPAC Name]
9H-Purine-6-sulfonamide, 2-amino-9-(2-deoxy-β-D-erythro-pentofuranosyl)- [ACD/Index Name]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 833.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.9±3.0 kJ/mol
Flash Point: 457.6±37.1 °C
Index of Refraction: 1.937
Molar Refractivity: 70.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -1.68
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.49
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.38
Polar Surface Area: 188 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 125.7±7.0 dyne/cm
Molar Volume: 148.0±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) =  -2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-017  (Modified Grain method)
    Subcooled liquid VP: 1.25E-014 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):  5.308e+004
       log Kow used: -2.49 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.49  (KowWin est)
  Log Kaw used:  -17.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3266
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0102
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4954
 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):  1.67E-012 Pa (1.25E-014 mm Hg)
  Log Koa (Koawin est  ): 15.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+006 
       Octanol/air (Koa) model:  590 
   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 = 105.7523 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.214 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: -2.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.234E+016  hours   (1.348E+015 days)
    Half-Life from Model Lake : 3.528E+017  hours   (1.47E+016 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       6.07e-005       2.43         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr




                    

Click to predict properties on the Chemicalize site






Advertisement