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ChemSpider 2D Image | gaboxadol | C6H8N2O2

gaboxadol

  • Molecular FormulaC6H8N2O2
  • Average mass140.140 Da
  • Monoisotopic mass140.058578 Da
  • ChemSpider ID3330

More details:

Featured data source
The Merck Index Online

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

264-963-0 [EINECS]
4,5,6,7-Tetrahydro[1,2]oxazolo[5,4-c]pyridin-3(2H)-on [German] [ACD/IUPAC Name]
4,5,6,7-Tetrahydro[1,2]oxazolo[5,4-c]pyridin-3(2H)-one [ACD/IUPAC Name]
4,5,6,7-Tétrahydro[1,2]oxazolo[5,4-c]pyridin-3(2H)-one [French] [ACD/IUPAC Name]
4,5,6,7-Tetrahydro[1,2]oxazolo[5,4-c]pyridin-6-ium-3-olate
4,5,6,7-tetrahydroisoxazolo(5,4-c)pyridin-3-ol
4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3(2H)-one
64603-91-4 [RN]
gaboxadol [INN] [USAN] [Wiki]
Gaboxadolum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5212 [DBID]
K1M5RVL18S [DBID]
Lu-02-030 [DBID]
MK-0928 [DBID]
C13693 [DBID]
DivK1c_000211 [DBID]
KBio1_000211 [DBID]
KBio2_001964 [DBID]
KBio2_004532 [DBID]
KBio2_007100 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 340.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 159.7±27.9 °C
    Index of Refraction: 1.551
    Molar Refractivity: 34.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.61
    ACD/LogD (pH 5.5): -1.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.09
    Polar Surface Area: 58 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 106.7±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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000312 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):  2.019e+004
       log Kow used: -0.81 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.703E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8347
   Biowin2 (Non-Linear Model)     :   0.8936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9139  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3877
   Biowin6 (MITI Non-Linear Model):   0.2507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6533
 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):  0.0416 Pa (0.000312 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0026 
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.5190 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.6
      Log Koc:  2.157 

 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: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.564E+006  hours   (1.068E+005 days)
    Half-Life from Model Lake : 2.797E+007  hours   (1.165E+006 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       0.00616         1.31         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 567 hr

    Click to predict properties on the Chemicalize site


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