ChemSpider 2D Image | Prochloraz | C15H16Cl3N3O2

Prochloraz

  • Molecular FormulaC15H16Cl3N3O2
  • Average mass376.665 Da
  • Monoisotopic mass375.030823 Da
  • ChemSpider ID159925

More details:






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

1H-Imidazole-1-carboxamide, N-(1-methylethyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]- [ACD/Index Name]
N-Isopropyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide [ACD/IUPAC Name]
N-Isopropyl-N-[2-(2,4,6-trichlorophénoxy)éthyl]-1H-imidazole-1-carboxamide [French] [ACD/IUPAC Name]
N-Isopropyl-N-[2-(2,4,6-trichlorphenoxy)ethyl]-1H-imidazol-1-carboxamid [German] [ACD/IUPAC Name]
Prochloraz [Wiki]
Sportak [Trade name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 489.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.6±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 93.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 770.11
ACD/KOC (pH 5.5): 3976.51
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 822.91
ACD/KOC (pH 7.4): 4249.17
Polar Surface Area: 47 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 273.3±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-010  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  1.467
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -9.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1529
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6889  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1046
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9429
 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):  5.19E-006 Pa (3.89E-008 mm Hg)
  Log Koa (Koawin est  ): 13.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.578 
       Octanol/air (Koa) model:  9.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2864 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2296
      Log Koc:  3.361 

 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 = 2.423 (BCF = 264.7)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+008  hours   (6.246E+006 days)
    Half-Life from Model Lake : 1.635E+009  hours   (6.814E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000405        3.2          1000       
   Water     4.02            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.02            3.89e+004    0          
     Persistence Time: 8.08e+003 hr




                    

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