ChemSpider 2D Image | oxpoconazole | C19H24ClN3O2

oxpoconazole

  • Molecular FormulaC19H24ClN3O2
  • Average mass361.866 Da
  • Monoisotopic mass361.155701 Da
  • ChemSpider ID9523930

More details:

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

(RS)-2-[3-(4-Chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl Imidazol-1-yl Ketone
{2-[3-(4-Chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)methanone [ACD/IUPAC Name]
{2-[3-(4-Chlorophényl)propyl]-2,4,4-triméthyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)méthanone [French] [ACD/IUPAC Name]
{2-[3-(4-Chlorphenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)methanon
{2-[3-(4-Chlorphenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)methanon [German] [ACD/IUPAC Name]
134074-64-9 [RN]
2-[3-(4-Chlorophenyl)propyl]-3-(1H-imidazol-1-ylcarbonyl)-2,4,4-trimethyloxazolidine
Methanone, [2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-3-oxazolidinyl]-1H-imidazol-1-yl- [ACD/Index Name]
oxpoconazole
{2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

41VYI5P23F [DBID]
UNII:41VYI5P23F [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of oxazolidines that is 2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidine in which the amino hydrogen is replaced by an (imidazol-1-yl)carbonyl group. ChEBI CHEBI:83837

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.9±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 100.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.53
ACD/KOC (pH 5.5): 2095.91
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 328.10
ACD/KOC (pH 7.4): 2200.29
Polar Surface Area: 47 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 300.4±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-010  (Modified Grain method)
    Subcooled liquid VP: 2.72E-008 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):  0.3212
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.077E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -8.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2677
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6851  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7752  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0999
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5884
 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):  3.63E-006 Pa (2.72E-008 mm Hg)
  Log Koa (Koawin est  ): 13.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  8.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5494 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1695
      Log Koc:  3.229 

 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 = 3.099 (BCF = 1256)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.796E+007  hours   (7.485E+005 days)
    Half-Life from Model Lake :  1.96E+008  hours   (8.165E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.00364         3.98         1000       
   Water     3.2             4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  13.3            3.89e+004    0          
     Persistence Time: 8.63e+003 hr

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