ChemSpider 2D Image | bromuconazole | C13H12BrCl2N3O

bromuconazole

  • Molecular FormulaC13H12BrCl2N3O
  • Average mass377.064 Da
  • Monoisotopic mass374.954071 Da
  • ChemSpider ID3326

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

1-[(2RS,4RS;2RS,4SR)-4-bromo-2-(2,4-dichlorophenyl)tetrahydrofurfuryl]-1H-1,2,4-triazole
1-[[4-Bromo-2-(2,4-dichlorophenyl)tetrahydro-2-furanyl]methyl]-1H-1,2,4-triazole
1-{[4-Bromo-2-(2,4-dichlorophenyl)tetrahydro-2-furanyl]methyl}-1H-1,2,4-triazole
116255-48-2 [RN]
2,5-Anhydro-4-brom-1,3,4-trideoxy-2-(2,4-dichlorphenyl)-1-(1H-1,2,4-triazol-1-yl)pentitol [German]
2,5-Anhydro-4-brom-1,3,4-tridesoxy-2-(2,4-dichlorphenyl)-1-(1H-1,2,4-triazol-1-yl)pentitol [German] [ACD/IUPAC Name]
2,5-Anhydro-4-bromo-1,3,4-trideoxy-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)pentitol [ACD/IUPAC Name]
2,5-Anhydro-4-bromo-1,3,4-tridésoxy-2-(2,4-dichlorophényl)-1-(1H-1,2,4-triazol-1-yl)pentitol [French] [ACD/IUPAC Name]
bromuconazole [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LS 860263 [DBID]
PHS29ZMZ81 [DBID]
UNII:PHS29ZMZ81 [DBID]
46094_RIEDEL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of oxolanes carrying 1,2,4-triazol-ylmethyl and 2,4-dichlorophenyl substituents at position 2 as well as a bromo substituent at position 4. A foliar applied conazole fungicide f or a range of crops including cereals, fruit, vegetables and vines. ChEBI CHEBI:81900
  • Gas Chromatography
    • Retention Index (Kovats):

      2547 (estimated with error: 89) NIST Spectra mainlib_366433, replib_378494
    • Retention Index (Normal Alkane):

      2486.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 116255482; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 504.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.8±32.9 °C
Index of Refraction: 1.686
Molar Refractivity: 83.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 194.96
ACD/KOC (pH 5.5): 1514.84
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.55
ACD/KOC (pH 7.4): 1519.45
Polar Surface Area: 40 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 219.7±7.0 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) =  3.54
    Log Kow (Exper. database match) =  3.24
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-007  (Modified Grain method)
    MP  (exp database):  84 deg C
    VP  (exp database):  3.00E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 1.15E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.251
       log Kow used: 3.24 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.005 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.99E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.829E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (exp database)
  Log Kaw used:  -7.913  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3743
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7609  (months      )
   Biowin4 (Primary Survey Model) :   2.8452  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0891
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8526
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 11.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.0349 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6629 E-12 cm3/molecule-sec
      Half-Life =     1.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.869E+004
      Log Koc:  4.458 

 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 = 1.795 (BCF = 62.34)
       log Kow used: 3.24 (expkow database)

 Volatilization from Water:
    Henry LC:  2.99E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.802E+006  hours   (1.584E+005 days)
    Half-Life from Model Lake : 4.148E+007  hours   (1.728E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.00152         29.6         1000       
   Water     9.82            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.44            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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