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ChemSpider 2D Image | (R)-enilconazole | C14H14Cl2N2O

(R)-enilconazole

  • Molecular FormulaC14H14Cl2N2O
  • Average mass297.180 Da
  • Monoisotopic mass296.048309 Da
  • ChemSpider ID5036681
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-enilconazole
1-[(2R)-2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole [ACD/IUPAC Name]
1-[(2R)-2-(Allyloxy)-2-(2,4-dichlorophényl)éthyl]-1H-imidazole [French] [ACD/IUPAC Name]
1-[(2R)-2-(Allyloxy)-2-(2,4-dichlorphenyl)ethyl]-1H-imidazol [German] [ACD/IUPAC Name]
166734-81-2 [RN]
1H-Imidazole, 1-[(2R)-2-(2,4-dichlorophenyl)-2-(2-propen-1-yloxy)ethyl]- [ACD/Index Name]
(-)-enilconazole
(-)-imazalil
(R)-imazalil
1-[(2R)-2-(2,4-Dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole
More...

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

K002UP533G [DBID]
NCGC00016832-01 [DBID]
UNII:K002UP533G [DBID]
UNII-K002UP533G [DBID]
ZINC01532199 [DBID]
ZINC01532200 [DBID]
  • Miscellaneous
    • Chemical Class:

      A 1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole that is the (<stereo>R</stereo>)-enantiomer of enilconazole. ChEBI CHEBI:83831

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

Density: 1.2±0.1 g/cm3
Boiling Point: 448.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 225.1±28.7 °C
Index of Refraction: 1.573
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 38.86
ACD/KOC (pH 5.5): 212.29
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 554.88
ACD/KOC (pH 7.4): 3031.22
Polar Surface Area: 27 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 240.7±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) =  4.10
    Log Kow (Exper. database match) =  3.82
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-005  (Modified Grain method)
    MP  (exp database):  52.7 deg C
    BP  (exp database):  347 deg C
    VP  (exp database):  1.19E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 2.24E-006 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):  6.97
       log Kow used: 3.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  180 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994) pH 7.6

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8433 mg/L
    Wat Sol (Exper. database match) =  180.00
       Exper. Ref:  TOMLIN,C (1994) pH 7.6

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.59E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.847E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (exp database)
  Log Kaw used:  -6.975  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1061
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1206  (months      )
   Biowin4 (Primary Survey Model) :   3.0785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0012
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9338
 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):  0.000299 Pa (2.24E-006 mm Hg)
  Log Koa (Koawin est  ): 10.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.266 
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8632 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1938
      Log Koc:  3.287 

 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 = 2.241 (BCF = 174.3)
       log Kow used: 3.82 (expkow database)

 Volatilization from Water:
    Henry LC:  2.59E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.897E+005  hours   (1.624E+004 days)
    Half-Life from Model Lake : 4.251E+006  hours   (1.771E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0105          2.67         1000       
   Water     9.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  1.81            1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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