ChemSpider 2D Image | 7-Amino-15-oxa-2,4,6,9-tetraazatetracyclo[10.2.1.0~2,10~.0~3,8~]pentadeca-3,5,7,9-tetraene-11,13,14-triol | C10H11N5O4

7-Amino-15-oxa-2,4,6,9-tetraazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-11,13,14-triol

  • Molecular FormulaC10H11N5O4
  • Average mass265.225 Da
  • Monoisotopic mass265.081116 Da
  • ChemSpider ID111225

More details:






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

7,10-Epoxy-6H-azepino[1,2-e]purine-6,8,9-triol, 4-amino-7,8,9,10-tetrahydro- [ACD/Index Name]
7-Amino-15-oxa-2,4,6,9-tetraazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11,13,14-triol [German] [ACD/IUPAC Name]
7-Amino-15-oxa-2,4,6,9-tetraazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-11,13,14-triol [ACD/IUPAC Name]
7-Amino-15-oxa-2,4,6,9-tétraazatétracyclo[10.2.1.02,10.03,8]pentadéca-3,5,7,9-tétraène-11,13,14-triol [French] [ACD/IUPAC Name]
4-amino-7,8,9,10-tetrahydro-6h-7,10-epoxyazepino[1,2-e]purine-6,8,9-triol
62475-47-2 [RN]
6338-61-0 [RN]
7,10-Epoxy-6H-azepino(1,2-e)purine-6,8,9-triol, 4-amino-7,8,9,10-tetrahydro-, (6R-(6α,7α,8α,9α,10α))-
8,5'-cycloadenosine

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

Density: 2.7±0.1 g/cm3
Boiling Point: 761.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.4±3.0 kJ/mol
Flash Point: 414.4±32.9 °C
Index of Refraction: 2.253
Molar Refractivity: 57.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.60
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.07
Polar Surface Area: 140 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 166.7±7.0 dyne/cm
Molar Volume: 99.6±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) =  -1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-015  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  3.628e+004
       log Kow used: -1.85 (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
       Benzyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.571E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (KowWin est)
  Log Kaw used:  -20.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5164
   Biowin2 (Non-Linear Model)     :   0.0606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9493  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2985
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7948
 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):  2.01E-010 Pa (1.51E-012 mm Hg)
  Log Koa (Koawin est  ): 18.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+004 
       Octanol/air (Koa) model:  2.08E+006 
   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 = 242.6947 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 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: -1.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+019  hours   (9.738E+017 days)
    Half-Life from Model Lake : 2.549E+020  hours   (1.062E+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       8.5e-010        1.06         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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