ChemSpider 2D Image | 9-DEAZAHYPOXANTHINE | C6H5N3O

9-DEAZAHYPOXANTHINE

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID393636

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

1,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE
4H-pyrrolo[3,2-d]pyrimidin-4-one, 1,5-dihydro-
4H-Pyrrolo[3,2-d]pyrimidin-4-one, 3,5-dihydro
4H-Pyrrolo[3,2-d]pyrimidin-4-one, 3,5-dihydro- [ACD/Index Name]
5655-01-6 [RN]
5H-pyrrolo[3,2-d]pyrimidin-4-ol [ACD/Index Name] [ACD/IUPAC Name]
5H-Pyrrolo[3,2-d]pyrimidin-4-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
5H-Pyrrolo[3,2-d]pyrimidin-4-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
9-DEAZAHYPOXANTHINE
[5655-01-6]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-07002] , [NC-36524] , [NC-40608]
    • Safety:

      20/21/22 Novochemy [NC-07002] , [NC-36524] , [NC-40608]
      20/21/36/37/39 Novochemy [NC-07002] , [NC-36524] , [NC-40608]
      GHS07; GHS09 Novochemy [NC-07002] , [NC-36524] , [NC-40608]
      H304; H332 Novochemy [NC-07002]
      H304; H403 Novochemy [NC-40608]
      H332; H403 Novochemy [NC-36524]
      IRRITANT Matrix Scientific 057906
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-07002] , [NC-36524] , [NC-40608]
      R22 Novochemy [NC-07002] , [NC-40608]
      R52/53 Novochemy [NC-36524]
      Warning Novochemy [NC-07002] , [NC-36524] , [NC-40608]
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 390.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 190.0±22.3 °C
Index of Refraction: 1.786
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 99.6±3.0 dyne/cm
Molar Volume: 86.7±3.0 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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-007  (Modified Grain method)
    Subcooled liquid VP: 8.45E-006 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):  2.559e+005
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9719e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.738E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -10.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4495
   Biowin2 (Non-Linear Model)     :   0.3064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1813
   Biowin6 (MITI Non-Linear Model):   0.0765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4069
 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):  0.00113 Pa (8.45E-006 mm Hg)
  Log Koa (Koawin est  ): 10.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  0.00282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0877 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.0420 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.8
      Log Koc:  2.316 

 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: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+009  hours   (4.611E+007 days)
    Half-Life from Model Lake : 1.207E+010  hours   (5.03E+008 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       1.62e-005       1.18         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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