ChemSpider 2D Image | (7Z)-7-Imino-3-pentofuranosyl-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-ol | C9H12N6O5

(7Z)-7-Imino-3-pentofuranosyl-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-ol

  • Molecular FormulaC9H12N6O5
  • Average mass284.229 Da
  • Monoisotopic mass284.086914 Da
  • ChemSpider ID4306717

  • Double-bond stereo - Double-bond stereo

More details:

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

(7Z)-7-Imino-3-pentofuranosyl-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-ol [ACD/IUPAC Name]
(7Z)-7-Imino-3-pentofuranosyl-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-ol [German] [ACD/IUPAC Name]
(7Z)-7-Imino-3-pentofuranosyl-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-ol [French] [ACD/IUPAC Name]
7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-imine, 3,6-dihydro-6-hydroxy-3-pentofuranosyl-, (7Z)- [ACD/Index Name]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 710.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 383.6±35.7 °C
Index of Refraction: 2.002
Molar Refractivity: 60.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -2.06
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 140.9±7.0 dyne/cm
Molar Volume: 120.2±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) =  -3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-016  (Modified Grain method)
    Subcooled liquid VP: 1.44E-013 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: -3.50 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.379E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.50  (KowWin est)
  Log Kaw used:  -21.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7411
   Biowin2 (Non-Linear Model)     :   0.2491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4631
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2004
 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):  1.92E-011 Pa (1.44E-013 mm Hg)
  Log Koa (Koawin est  ): 18.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+005 
       Octanol/air (Koa) model:  7.08E+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 = 122.5059 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 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    :  13.97
      Log Koc:  1.145 

 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: -3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.683E+020  hours   (1.535E+019 days)
    Half-Life from Model Lake : 4.018E+021  hours   (1.674E+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       6.32e-010       2.1          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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