ChemSpider 2D Image | Hymexazol | C4H5NO2

Hymexazol

  • Molecular FormulaC4H5NO2
  • Average mass99.088 Da
  • Monoisotopic mass99.032028 Da
  • ChemSpider ID23167

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

Hymexazol [BSI] [ISO]
20T2M875LO
233-000-6 [EINECS]
3(2H)-Isoxazolone, 5-methyl- [ACD/Index Name]
3-HYDROXY-5-METHYLISOXAZOLE
5-Methyl-1,2-oxazol-3(2H)-on [German] [ACD/IUPAC Name]
5-Methyl-1,2-oxazol-3(2H)-one [ACD/IUPAC Name]
5-Méthyl-1,2-oxazol-3(2H)-one [French] [ACD/IUPAC Name]
bucide
MFCD00144468 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RTY 319 [DBID]
SF 6505 [DBID]
C11103 [DBID]
CCRIS 4693 [DBID]
F 319 [DBID]
F-319 [DBID]
H3275_SIGMA [DBID]
NCI60_001815 [DBID]
NSC 217971 [DBID]
NSC217971 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31179]
    • Safety:

      20/21/22 Novochemy [NC-31179]
      20/21/36/37/39 Novochemy [NC-31179]
      22-41-52/53 Alfa Aesar 44450
      26-39-61 Alfa Aesar 44450
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar 44450
      Danger Alfa Aesar 44450
      Danger Biosynth W-108979
      GHS05; GHS07 Biosynth W-108979
      GHS07; GHS09 Novochemy [NC-31179]
      H302; H318; H412 Biosynth W-108979
      H318-H302-H412 Alfa Aesar 44450
      H332; H403 Novochemy [NC-31179]
      Harmful/Corrosive/Keep Cold SynQuest 4H56-1-4S
      Harmful/Irritant/Harmful to aquatic life/Keep Cold SynQuest 4H56-1-4S, 61956
      IRRITANT Matrix Scientific 085339
      P273; P280; P305+P351+P338 Biosynth W-108979
      P280-P273-P305+P351+P338-P310-P301+P312-P501a Alfa Aesar 44450
      P305+P351+P338; P376; P270 Novochemy [NC-31179]
      R20/21/22,R36/37/38,R52 SynQuest 4H56-1-4S, 61956
      R52/53 Novochemy [NC-31179]
      S13,S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 4H56-1-4S, 61956
      Warning Novochemy [NC-31179]
      WARNING: May cause irritation, skin or lung sensitization. Alfa Aesar 44450
    • Chemical Class:

      A member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases c aused by <ital>Fusarium</ital>, <ital>Aphanomyces</ital>, <ital>Pythium</ital>, and <ital>Corticium</ital> spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals. ChEBI CHEBI:5827

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.468
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.40
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.40
Polar Surface Area: 38 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 83.6±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00664  (Modified Grain method)
    Subcooled liquid VP: 0.0163 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):  1.89e+005
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2158e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.581E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -6.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.8322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9802  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4239
   Biowin6 (MITI Non-Linear Model):   0.4287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6830
 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):  2.17 Pa (0.0163 mm Hg)
  Log Koa (Koawin est  ): 5.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-006 
       Octanol/air (Koa) model:  2.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-005 
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  1.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0510 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 8.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.35
      Log Koc:  1.560 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.736E+004  hours   (1557 days)
    Half-Life from Model Lake : 4.077E+005  hours   (1.699E+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       0.245           5.5          1000       
   Water     41.6            360          1000       
   Soil      58.1            720          1000       
   Sediment  0.0765          3.24e+003    0          
     Persistence Time: 474 hr




                    

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