ChemSpider 2D Image | cyazofamid | C13H13ClN4O2S

cyazofamid

  • Molecular FormulaC13H13ClN4O2S
  • Average mass324.786 Da
  • Monoisotopic mass324.044769 Da
  • ChemSpider ID8037772

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120116-88-3 [RN]
1H-Imidazole-1-sulfonamide, 4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)- [ACD/Index Name]
4-Chlor-2-cyan-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazol-1-sulfonamid [German] [ACD/IUPAC Name]
4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile [ACD/IUPAC Name]
4-Chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide [ACD/IUPAC Name]
4-Chloro-2-cyano-N,N-diméthyl-5-(4-méthylphényl)-1H-imidazole-1-sulfonamide [French] [ACD/IUPAC Name]
cyazofamid [BSI] [ISO]
cyazofamide [French] [ISO]
MFCD04112761 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33874_RIEDEL [DBID]
33878_RIEDEL [DBID]
QJC4S2YQ4B [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of imidazoles carrying dimethylsulfamyl, cyano, chloro and 4-tolyl substituents at positions 1, 2, 4 and 5 respectively. A fungicide used mainly for controlling <ital>Oomycete</i tal> and <ital>Plasmodiophora</ital> diseases on potatoes and tomatoes. It is a skin and eye irritant and is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. ChEBI CHEBI:81841
  • Gas Chromatography
    • Retention Index (Kovats):

      2648 (estimated with error: 89) NIST Spectra mainlib_374371
    • Retention Index (Linear):

      2388 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 120116883; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 498.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.1±26.5 °C
Index of Refraction: 1.634
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.05
ACD/KOC (pH 5.5): 126.32
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.05
ACD/KOC (pH 7.4): 126.32
Polar Surface Area: 87 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 235.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  17.01
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.337E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -9.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7722
   Biowin2 (Non-Linear Model)     :   0.8323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1176  (months      )
   Biowin4 (Primary Survey Model) :   3.0801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1011
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4788
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  0.841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8445 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  978.5
      Log Koc:  2.991 

 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 = 1.507 (BCF = 32.11)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+008  hours   (8.311E+006 days)
    Half-Life from Model Lake : 2.176E+009  hours   (9.066E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.00311         6.29         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.213           1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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