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ChemSpider 2D Image | (4-Methyl-1,2,5-oxadiazol-3-yl)methyl acetate | C6H8N2O3

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

  • Molecular FormulaC6H8N2O3
  • Average mass156.139 Da
  • Monoisotopic mass156.053497 Da
  • ChemSpider ID815110

More details:

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

(4-Methyl-1,2,5-oxadiazol-3-yl)methyl acetate [ACD/IUPAC Name]
(4-Methyl-1,2,5-oxadiazol-3-yl)methyl-acetat [German] [ACD/IUPAC Name]
1,2,5-Oxadiazole-3-methanol, 4-methyl-, acetate (ester) [ACD/Index Name]
Acétate de (4-méthyl-1,2,5-oxadiazol-3-yl)méthyle [French] [ACD/IUPAC Name]
82812-83-7 [RN]

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

ZINC00529501 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 217.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.4±3.0 kJ/mol
    Flash Point: 85.4±25.1 °C
    Index of Refraction: 1.468
    Molar Refractivity: 35.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.08
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.62
    ACD/KOC (pH 5.5): 49.12
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.62
    ACD/KOC (pH 7.4): 49.12
    Polar Surface Area: 65 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 127.8±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0821  (Modified Grain method)
    Subcooled liquid VP: 0.126 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):  1.456e+004
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5093e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -4.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9021
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9195  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5775
   Biowin6 (MITI Non-Linear Model):   0.6607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5493
 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):  16.8 Pa (0.126 mm Hg)
  Log Koa (Koawin est  ): 5.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-007 
       Octanol/air (Koa) model:  7.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-006 
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  5.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6726 E-12 cm3/molecule-sec
      Half-Life =     1.886 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.99
      Log Koc:  1.114 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.824  days   
  Kb Half-Life at pH 7:     198.236  days   

 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:  5.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1336  hours   (55.68 days)
    Half-Life from Model Lake : 1.468E+004  hours   (611.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.98            45.3         1000       
   Water     42.4            360          1000       
   Soil      54.5            720          1000       
   Sediment  0.0823          3.24e+003    0          
     Persistence Time: 397 hr

    Click to predict properties on the Chemicalize site


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