ChemSpider 2D Image | Croconazole | C18H15ClN2O

Croconazole

  • Molecular FormulaC18H15ClN2O
  • Average mass310.777 Da
  • Monoisotopic mass310.087280 Da
  • ChemSpider ID2777

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

1-(1-(o-((m-Chlorobenzyl)oxy)phenyl)vinyl)imidazole
1-(1-{2-[(3-Chlorbenzyl)oxy]phenyl}vinyl)-1H-imidazol [German] [ACD/IUPAC Name]
1-(1-{2-[(3-chlorobenzyl)oxy]phenyl}ethenyl)-1H-imidazole
1-(1-{2-[(3-Chlorobenzyl)oxy]phenyl}vinyl)-1H-imidazole [ACD/IUPAC Name]
1-(1-{2-[(3-Chlorobenzyl)oxy]phényl}vinyl)-1H-imidazole [French] [ACD/IUPAC Name]
1-[1-[2-[(3-Chlorobenzyl)oxy]phenyl]vinyl]-1H-imidazole
1-[1-[2-[(3-Chlorophenyl)methoxy]phenyl]ethenyl]-1H-imidazole
1-[1-[o-[(m-Chlorobenzyl)oxy]phenyl]vinyl]imidazole
1H-Imidazole, 1-[1-[2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]- [ACD/Index Name]
5932
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

446254H55G [DBID]
AIDS045579 [DBID]
AIDS-045579 [DBID]
C11096 [DBID]
UNII:446254H55G [DBID]
UNII-446254H55G [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 501.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 257.1±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 90.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 429.05
ACD/KOC (pH 5.5): 1536.15
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2775.02
ACD/KOC (pH 7.4): 9935.45
Polar Surface Area: 27 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 267.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 4.1E-007 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):  2.024
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.222E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -6.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5491
   Biowin2 (Non-Linear Model)     :   0.2366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2477  (months      )
   Biowin4 (Primary Survey Model) :   3.3111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0360
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5923
 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):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (Koawin est  ): 10.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.0183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7229 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.302E+004
      Log Koc:  4.724 

 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 = 2.654 (BCF = 450.6)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+005  hours   (5719 days)
    Half-Life from Model Lake : 1.497E+006  hours   (6.24E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.0165          0.729        1000       
   Water     11.7            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  8.33            1.3e+004     0          
     Persistence Time: 1.89e+003 hr




                    

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