ChemSpider 2D Image | 3,4-Dimethylfurazan | C4H6N2O

3,4-Dimethylfurazan

  • Molecular FormulaC4H6N2O
  • Average mass98.103 Da
  • Monoisotopic mass98.048012 Da
  • ChemSpider ID122020

More details:

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

3,4-Dimethylfurazan
1,2,5-Oxadiazole, 3,4-dimethyl- [ACD/Index Name]
3,4-Dimethyl-1,2,5-oxadiazol [German] [ACD/IUPAC Name]
3,4-Dimethyl-1,2,5-oxadiazole [ACD/IUPAC Name]
3,4-Diméthyl-1,2,5-oxadiazole [French] [ACD/IUPAC Name]
4975-21-7 [RN]
dimethyl-1,2,5-oxadiazole
Dimethylfurazan
Furazan, 3,4-dimethyl-
FURAZAN, DIMETHYL-
More...

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

NSC100146 [DBID]
NSC4734 [DBID]
ZINC01680372 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 132.9±43.0 °C at 760 mmHg
Vapour Pressure: 10.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 35.5±22.1 °C
Index of Refraction: 1.447
Molar Refractivity: 24.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.69
ACD/KOC (pH 5.5): 70.61
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.69
ACD/KOC (pH 7.4): 70.61
Polar Surface Area: 39 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 91.2±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) =  0.72
    Log Kow (Exper. database match) =  0.71
       Exper. Ref:  Calvino,R et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -7 deg C
    BP  (exp database):  156 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.932e+004
       log Kow used: 0.71 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (exp database)
  Log Kaw used:  -2.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8102
   Biowin2 (Non-Linear Model)     :   0.9410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5032
   Biowin6 (MITI Non-Linear Model):   0.5764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0925
 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):  368 Pa (2.76 mm Hg)
  Log Koa (Koawin est  ): 2.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-009 
       Octanol/air (Koa) model:  1.34E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-007 
       Mackay model           :  6.52E-007 
       Octanol/air (Koa) model:  1.07E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2720 E-12 cm3/molecule-sec
      Half-Life =     2.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.04
      Log Koc:  1.416 

 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: 0.71 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.532  hours
    Half-Life from Model Lake :      121.6  hours   (5.066 days)

 Removal In Wastewater Treatment:
    Total removal:              11.59  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.62  percent
    Total to Air:                9.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.1            60.1         1000       
   Water     47.6            360          1000       
   Soil      37.3            720          1000       
   Sediment  0.0912          3.24e+003    0          
     Persistence Time: 200 hr

Click to predict properties on the Chemicalize site


Advertisement