ChemSpider 2D Image | azaconazole | C12H11Cl2N3O2

azaconazole

  • Molecular FormulaC12H11Cl2N3O2
  • Average mass300.141 Da
  • Monoisotopic mass299.022827 Da
  • ChemSpider ID39401

More details:

Featured data source
The Merck Index Online

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

1-{[2-(2,4-Dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole [ACD/IUPAC Name]
1-{[2-(2,4-Dichlorophényl)-1,3-dioxolan-2-yl]méthyl}-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-{[2-(2,4-Dichlorphenyl)-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]- [ACD/Index Name]
262-102-3 [EINECS]
60207-31-0 [RN]
azaconazole [BSI] [INN] [ISO] [USAN]
Rodewod
T5O COTJ AR BG DG& B1- AT5NN DNJ [WLN]
XZ4605000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45683D94EU [DBID]
5046 [DBID]
34045_RIEDEL [DBID]
AIDS108350 [DBID]
AIDS-108350 [DBID]
BRN 0822252 [DBID]
D03023 [DBID]
R 28644 [DBID]
UNII:45683D94EU [DBID]
UNII-45683D94EU [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups. A fungicide used mainly in ornamental crops to control ca nker and other diseases. Azaconazole is moderately toxic to mammals but is not expected to bioaccumulate. It is moderately toxic to birds, fish and aquatic invertebrates. ChEBI CHEBI:81898

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

Density: 1.5±0.1 g/cm3
Boiling Point: 460.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.4±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 72.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.89
ACD/KOC (pH 5.5): 404.91
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.05
ACD/KOC (pH 7.4): 407.07
Polar Surface Area: 49 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 197.5±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) =  2.73
    Log Kow (Exper. database match) =  2.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-006  (Modified Grain method)
    MP  (exp database):  112.6 deg C
    VP  (exp database):  6.50E-08 mm Hg at 20 deg C
    Subcooled liquid VP: 4.78E-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):  127.9
       log Kow used: 2.32 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  300 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  384.19 mg/L
    Wat Sol (Exper. database match) =  300.00
       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 :   5.81E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.61E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.831E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (exp database)
  Log Kaw used:  -8.453  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6388
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8932  (months      )
   Biowin4 (Primary Survey Model) :   2.9111  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0321
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5084
 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):  6.37E-005 Pa (4.78E-007 mm Hg)
  Log Koa (Koawin est  ): 10.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  0.0146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  0.538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4965 E-12 cm3/molecule-sec
      Half-Life =     0.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  963.9
      Log Koc:  2.984 

 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 = 1.086 (BCF = 12.2)
       log Kow used: 2.32 (expkow database)

 Volatilization from Water:
    Henry LC:  8.61E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.178E+007  hours   (4.909E+005 days)
    Half-Life from Model Lake : 1.285E+008  hours   (5.355E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.00054         19           1000       
   Water     17.2            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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