ChemSpider 2D Image | (4-Methyl-1,2,5-oxadiazol-3-yl)methanol | C4H6N2O2

(4-Methyl-1,2,5-oxadiazol-3-yl)methanol

  • Molecular FormulaC4H6N2O2
  • Average mass114.103 Da
  • Monoisotopic mass114.042931 Da
  • ChemSpider ID1461187

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

(4-Methyl-1,2,5-oxadiazol-3-yl)methanol [ACD/IUPAC Name]
(4-Methyl-1,2,5-oxadiazol-3-yl)methanol [German] [ACD/IUPAC Name]
(4-Méthyl-1,2,5-oxadiazol-3-yl)méthanol [French] [ACD/IUPAC Name]
1,2,5-Oxadiazole-3-methanol, 4-methyl- [ACD/Index Name]
4-(Hydroxymethyl)-3-methylfurazan
4-Methyl-1,2,5-oxadiazole-3-methanol
78441-74-4 [RN]
T5NONJ D1Q E1 [WLN]
(4-Methyl-1,2,5-oxadiazol-3-yl)methanol, (4-Methylfurazan-3-yl)methanol
(4-Methyl-1,2,5-oxadiazol-3-yl)methanol; (4-Methylfurazan-3-yl)methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02271201 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 229.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 92.3±25.1 °C
    Index of Refraction: 1.498
    Molar Refractivity: 26.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.98
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.65
    ACD/LogD (pH 7.4): -0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.65
    Polar Surface Area: 59 Å2
    Polarizability: 10.3±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 88.8±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0273  (Modified Grain method)
    Subcooled liquid VP: 0.0373 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):  1.555e+005
       log Kow used: -0.20 (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:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.636E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -6.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9066
   Biowin2 (Non-Linear Model)     :   0.9562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5196
   Biowin6 (MITI Non-Linear Model):   0.6031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5897
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.97 Pa (0.0373 mm Hg)
  Log Koa (Koawin est  ): 6.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-007 
       Octanol/air (Koa) model:  4.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-005 
       Mackay model           :  4.83E-005 
       Octanol/air (Koa) model:  3.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5450 E-12 cm3/molecule-sec
      Half-Life =     1.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.522
      Log Koc:  0.182 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.428E+004  hours   (3095 days)
    Half-Life from Model Lake : 8.104E+005  hours   (3.377E+004 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       0.188           34           1000       
   Water     39.1            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 560 hr

    Click to predict properties on the Chemicalize site


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