ChemSpider 2D Image | prothioconazole | C14H15Cl2N3OS

prothioconazole

  • Molecular FormulaC14H15Cl2N3OS
  • Average mass344.259 Da
  • Monoisotopic mass343.031281 Da
  • ChemSpider ID4953623

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(RS)-2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-2,4-dihydro-1,2,4-triazole-3-thione [ACD/IUPAC Name]
178928-70-6 [RN]
2-[2-(1-Chlorcyclopropyl)-3-(2-chlorphenyl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
2-[2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
2-[2-(1-Chlorocyclopropyl)-3-(2-chlorophényl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
27B9FV58IY
3H-1,2,4-Triazole-3-thione, 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro- [ACD/Index Name]
prothioconazole [BSI] [ISO]
Redigo [Trade name]
T5MYNNJ BUS C1XQ1R BG&- AL3TJ [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

JAU 6476 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 486.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 248.2±31.5 °C
Index of Refraction: 1.698
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.66
ACD/KOC (pH 5.5): 527.69
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.34
ACD/KOC (pH 7.4): 558.64
Polar Surface Area: 80 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 228.0±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-014  (Modified Grain method)
    Subcooled liquid VP: 6.15E-012 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):  15.36
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.850E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -10.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0233
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5595  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7097  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4640
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9274
 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):  8.2E-010 Pa (6.15E-012 mm Hg)
  Log Koa (Koawin est  ): 13.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+003 
       Octanol/air (Koa) model:  7.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9607 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1092
      Log Koc:  3.038 

 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 = 1.681 (BCF = 47.93)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+009  hours   (4.78E+007 days)
    Half-Life from Model Lake : 1.251E+010  hours   (5.214E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0232          2.27         1000       
   Water     8.78            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.312           3.89e+004    0          
     Persistence Time: 4.03e+003 hr




                    

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