ChemSpider 2D Image | metconazole | C17H22ClN3O

metconazole

  • Molecular FormulaC17H22ClN3O
  • Average mass319.829 Da
  • Monoisotopic mass319.145142 Da
  • ChemSpider ID77764

More details:

Featured data source
The Merck Index Online

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

125116-23-6 [RN]
5-(4-Chlorbenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol [German] [ACD/IUPAC Name]
5-(4-Chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol [ACD/IUPAC Name]
5-(4-Chlorobenzyl)-2,2-diméthyl-1-(1H-1,2,4-triazol-1-ylméthyl)cyclopentanol [French] [ACD/IUPAC Name]
5-(4-Chlorophenylmethyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
5-[(4-Chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
Caramba [Trade name]
Cyclopentanol, 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)- [ACD/Index Name]
KNF S-474
metconazole [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8333708 [DBID]
0025848ZTJ [DBID]
37909_RIEDEL [DBID]
448LDL43MS [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal i nfections including alternaria, rusts, fusarium and septoria diseases. ChEBI CHEBI:81773
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.1±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 237.5±27.6 °C
Index of Refraction: 1.614
Molar Refractivity: 89.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 406.69
ACD/KOC (pH 5.5): 2561.74
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 409.23
ACD/KOC (pH 7.4): 2577.74
Polar Surface Area: 51 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 256.5±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) =  4.19
    Log Kow (Exper. database match) =  3.93
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-005  (Modified Grain method)
    MP  (exp database):  111.5 deg C
    BP  (exp database):  285 deg C
    VP  (exp database):  9.23E-08 mm Hg at 20 deg C
    Subcooled liquid VP: 6.62E-007 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.133
       log Kow used: 3.93 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  15 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.973 mg/L
    Wat Sol (Exper. database match) =  15.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.59E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.040E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (exp database)
  Log Kaw used:  -6.975  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0997
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7867  (months      )
   Biowin4 (Primary Survey Model) :   2.8455  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0022
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2627
 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):  8.83E-005 Pa (6.62E-007 mm Hg)
  Log Koa (Koawin est  ): 10.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  0.0197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.551 
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  0.612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8904 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.335E+004
      Log Koc:  4.637 

 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 = 2.326 (BCF = 211.9)
       log Kow used: 3.93 (expkow database)

 Volatilization from Water:
    Henry LC:  2.59E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.043E+005  hours   (1.685E+004 days)
    Half-Life from Model Lake :  4.41E+006  hours   (1.838E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0117          16.2         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.21            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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