ChemSpider 2D Image | 4-Methyl-1,2,5-oxadiazol-3-ol | C3H4N2O2

4-Methyl-1,2,5-oxadiazol-3-ol

  • Molecular FormulaC3H4N2O2
  • Average mass100.076 Da
  • Monoisotopic mass100.027275 Da
  • ChemSpider ID1174317

More details:

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

1,2,5-Oxadiazol-3(2H)-one, 4-methyl- [ACD/Index Name]
1,2,5-oxadiazol-3-ol, 4-methyl-
4-Methyl-1,2,5-oxadiazol-3(2H)-on [German] [ACD/IUPAC Name]
4-Methyl-1,2,5-oxadiazol-3(2H)-one [ACD/IUPAC Name]
4-Méthyl-1,2,5-oxadiazol-3(2H)-one [French] [ACD/IUPAC Name]
4-Methyl-1,2,5-oxadiazol-3-ol
292856-44-1 [RN]
3-Hydroxy-4-methyl-1,2,5-oxadiazole
3-Hydroxy-4-methyl-1,2,5-oxadiazole|4-Methyl-1,2,5-oxadiazol-3-ol
MFCD03990555 [MDL number]

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

ZERO/008173 [DBID]
ZINC01295945 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 22.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.21
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.92
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.92
Polar Surface Area: 51 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 64.2±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) =  -1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00241  (Modified Grain method)
    Subcooled liquid VP: 0.00934 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):  1.157e+005
       log Kow used: -1.53 (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 :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.743E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.53  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6999
   Biowin2 (Non-Linear Model)     :   0.8303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9780  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4148
   Biowin6 (MITI Non-Linear Model):   0.4148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  1.25 Pa (0.00934 mm Hg)
  Log Koa (Koawin est  ): 3.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-006 
       Octanol/air (Koa) model:  1.7E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.7E-005 
       Mackay model           :  0.000193 
       Octanol/air (Koa) model:  1.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0304 E-12 cm3/molecule-sec
      Half-Life =     1.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.1
      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: -1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5633  hours   (234.7 days)
    Half-Life from Model Lake : 6.153E+004  hours   (2564 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            42.6         1000       
   Water     42.3            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0773          3.24e+003    0          
     Persistence Time: 459 hr

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