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ChemSpider 2D Image | 7-Deazahypoxanthine | C6H5N3O

7-Deazahypoxanthine

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID86835

More details:

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

1,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
1,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
1,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
1H-pyrrolo[2,3-d]pyrimidin-4-ol [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-d]pyrimidin-4-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-d]pyrimidin-4-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
3,7-Dihydro-pyrrolo [2,3-d] pyrimidine-4-one
3680-71-5 [RN]
More...

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

CCRIS 4693 [DBID]
MFCD08445809 [DBID]
NSC 124164 [DBID]
NSC 59251 [DBID]
NSC124164 [DBID]
NSC59251 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 473.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.9±21.2 °C
Index of Refraction: 1.784
Molar Refractivity: 35.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.39
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.39
Polar Surface Area: 57 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 70.4±7.0 dyne/cm
Molar Volume: 83.3±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) =  -0.54

 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 = 182.3250 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 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       1.41         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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