PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Pyraclostrobin | C19H18ClN3O4

Pyraclostrobin

  • Molecular FormulaC19H18ClN3O4
  • Average mass387.817 Da
  • Monoisotopic mass387.098572 Da
  • ChemSpider ID4928348

More details:



Featured data source



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

[2-({[1-(4-Chlorophényl)-1H-pyrazol-3-yl]oxy}méthyl)phényl]méthoxycarbamate de méthyle [French] [ACD/IUPAC Name]
175013-18-0 [RN]
carbamic acid, [2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]methoxy-, methyl ester
Carbamic acid, N-[2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]-N-methoxy-, methyl ester [ACD/Index Name]
DJW8M9OX1H
EZ3441000
Methyl [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamate [ACD/IUPAC Name]
Methyl {2-[1-(4-chlorophenyl)-1H-pyrazol-3-yloxymethyl]phenyl}methoxycarbamate
Methyl-[2-({[1-(4-chlorphenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamat [German] [ACD/IUPAC Name]
MFCD03792774 [MDL number]
More...

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

. [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Ether; Ester; Carbamate; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D3914
    • Safety:

      IRRITANT Matrix Scientific 095490
    • Chemical Class:

      A carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1<element>H</element>-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens incl uding <ital>Septoria tritici</ital>, <ital>Puccinia</ital> spp. and <ital>Pyrenophora teres</ital>. ChEBI CHEBI:78780
  • Gas Chromatography
    • Retention Index (Kovats):

      2911 (estimated with error: 89) NIST Spectra mainlib_334050, replib_318719
    • Retention Index (Linear):

      2967 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 175013180; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 501.1±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: 256.8±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 102.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 724.94
ACD/KOC (pH 5.5): 3881.53
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 724.94
ACD/KOC (pH 7.4): 3881.54
Polar Surface Area: 66 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 303.4±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-010  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  0.08069
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.211E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5124
   Biowin2 (Non-Linear Model)     :   0.0940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0774  (months      )
   Biowin4 (Primary Survey Model) :   3.2000  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2129
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5090
 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):  8.93E-006 Pa (6.7E-008 mm Hg)
  Log Koa (Koawin est  ): 18.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  1.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3747 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.543E+004
      Log Koc:  4.188 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.071E-016  L/mol-sec
  Kb Half-Life at pH 8: 2.051E+014  years  
  Kb Half-Life at pH 7: 2.051E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.497 (BCF = 3138)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+012  hours   (4.178E+010 days)
    Half-Life from Model Lake : 1.094E+013  hours   (4.557E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       7.08e-008       1.24         1000       
   Water     4.26            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  33.1            1.3e+004     0          
     Persistence Time: 4.2e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement