ChemSpider 2D Image | schreckstoff | C5H4N4O2

schreckstoff

  • Molecular FormulaC5H4N4O2
  • Average mass152.111 Da
  • Monoisotopic mass152.033432 Da
  • ChemSpider ID167460

More details:

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

3-Hydroxy-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
3-Hydroxy-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
3-Hydroxy-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 3,9-dihydro-3-hydroxy- [ACD/Index Name]
hypoxanthine 3-N-oxide
schreckstoff
1,7-Dihydro-6H-purin-6-one 3-oxide [ACD/IUPAC Name]
19765-65-2 [RN]
226-92-6 [RN]
3-hydroxyhypoxanthine
More...
  • Miscellaneous

    • Chemical Class:

      An oxopurine that is 3,9-dihydro-6<element>H</element>-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a hydro xy group. It is a major component of Schreckstoff, an alarm pheromone found in fish. ChEBI CHEBI:72574
      An oxopurine that is 3,9-dihydro-6H-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a hydroxy group. It is a m ajor component of Schreckstoff, an alarm pheromone found in fish. ChEBI CHEBI:72574

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

Density: 2.0±0.1 g/cm3
Boiling Point: 628.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 334.0±29.3 °C
Index of Refraction: 1.908
Molar Refractivity: 35.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -3.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 107.1±7.0 dyne/cm
Molar Volume: 75.4±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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-011  (Modified Grain method)
    Subcooled liquid VP: 2.03E-009 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: -1.41 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.365E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -12.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8630  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2803
   Biowin6 (MITI Non-Linear Model):   0.1330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7801
 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):  2.71E-007 Pa (2.03E-009 mm Hg)
  Log Koa (Koawin est  ): 11.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  0.0491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2093 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.06
      Log Koc:  1.569 

 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: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+011  hours   (6.321E+009 days)
    Half-Life from Model Lake : 1.655E+012  hours   (6.895E+010 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       6.38e-005       7.29         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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