ChemSpider 2D Image | 3',5-Dimethyl-N'-(methylsulfonyl)-3,5'-bi-1,2-oxazole-4'-carbohydrazide | C10H12N4O5S

3',5-Dimethyl-N'-(methylsulfonyl)-3,5'-bi-1,2-oxazole-4'-carbohydrazide

  • Molecular FormulaC10H12N4O5S
  • Average mass300.291 Da
  • Monoisotopic mass300.052826 Da
  • ChemSpider ID2026317

More details:

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

[3,5'-Biisoxazole]-4'-carboxylic acid, 3',5-dimethyl-, 2-(methylsulfonyl)hydrazide [ACD/Index Name]
3',5-Dimethyl-N'-(methylsulfonyl)-3,5'-bi-1,2-oxazol-4'-carbohydrazid [German] [ACD/IUPAC Name]
3',5-Dimethyl-N'-(methylsulfonyl)-3,5'-bi-1,2-oxazole-4'-carbohydrazide [ACD/IUPAC Name]
3',5-Diméthyl-N'-(méthylsulfonyl)-3,5'-bi-1,2-oxazole-4'-carbohydrazide [French] [ACD/IUPAC Name]
N'-Methylsulphonyl-3-methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carbohydrazide

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

ZINC00122701 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.550
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.22
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.81
ACD/LogD (pH 7.4): -2.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 209.5±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.47E-008 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):  1065
       log Kow used: -0.29 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.052E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -14.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7139
   Biowin2 (Non-Linear Model)     :   0.4747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4627
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0825
 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):  3.29E-006 Pa (2.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  52.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2035 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2858
      Log Koc:  3.456 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.728E+013  hours   (7.202E+011 days)
    Half-Life from Model Lake : 1.886E+014  hours   (7.856E+012 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       4.22e-008       4.49         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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