ChemSpider 2D Image | Climbazole | C15H17ClN2O2

Climbazole

  • Molecular FormulaC15H17ClN2O2
  • Average mass292.761 Da
  • Monoisotopic mass292.097870 Da
  • ChemSpider ID34752

More details:






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

1-(4-Chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-2-butanone [ACD/IUPAC Name]
1-(4-Chlorophénoxy)-1-(1H-imidazol-1-yl)-3,3-diméthyl-2-butanone [French] [ACD/IUPAC Name]
1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one
1-(4-Chlorphenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-2-butanon [German] [ACD/IUPAC Name]
1-(4-Chlorphenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-on
253-775-4 [EINECS]
2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl- [ACD/Index Name]
38083-17-9 [RN]
4374
9N42CW7I54
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36127_RIEDEL [DBID]
BRN 0618020 [DBID]
MEB-6401 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 447.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.4±27.3 °C
Index of Refraction: 1.561
Molar Refractivity: 80.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 82.33
ACD/KOC (pH 5.5): 635.66
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.41
ACD/KOC (pH 7.4): 1516.53
Polar Surface Area: 44 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 248.4±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-007  (Modified Grain method)
    Subcooled liquid VP: 4.25E-006 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):  8.281
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.769E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -6.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3806
   Biowin2 (Non-Linear Model)     :   0.0434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0529  (months      )
   Biowin4 (Primary Survey Model) :   3.1615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2360
   Biowin6 (MITI Non-Linear Model):   0.0578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1869
 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):  0.000567 Pa (4.25E-006 mm Hg)
  Log Koa (Koawin est  ): 10.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00529 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7453 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  566.3
      Log Koc:  2.753 

 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 = 2.197 (BCF = 157.4)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.503E+005  hours   (1.459E+004 days)
    Half-Life from Model Lake : 3.821E+006  hours   (1.592E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0147          4.87         1000       
   Water     9.36            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  1.55            1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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