ChemSpider 2D Image | isotianil | C11H5Cl2N3OS

isotianil

  • Molecular FormulaC11H5Cl2N3OS
  • Average mass298.148 Da
  • Monoisotopic mass296.953033 Da
  • ChemSpider ID7972032

More details:

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

224049-04-1 [RN]
3,4-Dichlor-N-(2-cyanphenyl)-1,2-thiazol-5-carboxamid [German] [ACD/IUPAC Name]
3,4-dichloro-2'-cyano-1,2-thiazole-5-carboxanilide
3,4-Dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboxamide [ACD/IUPAC Name]
3,4-Dichloro-N-(2-cyanophényl)-1,2-thiazole-5-carboxamide [French] [ACD/IUPAC Name]
3,4-Dichloro-N-(2-cyanophenyl)-5-Isothiazolecarboxamide
5-Isothiazolecarboxamide, 3,4-dichloro-N-(2-cyanophenyl)- [ACD/Index Name]
isotianil [BSI] [ISO]
MFCD16652537
T5NSJ CVMR BCN& DG EG [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

482Y0NQC01 [DBID]
UNII:482Y0NQC01 [DBID]
UNII-482Y0NQC01 [DBID]
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dichloro-1,2-thiazole-5-carboxylic acid with <ital>o</ital>-cyanoaniline. It is a fungicide used for the control of rice blast. ChEBI CHEBI:83657
      A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dichloro-1,2-thiazole-5-carboxylic acid with o-cyanoaniline. It is a fungicide used for the control of ri ce blast. ChEBI CHEBI:83657

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

Density: 1.6±0.1 g/cm3
Boiling Point: 322.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 149.0±27.9 °C
Index of Refraction: 1.675
Molar Refractivity: 70.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.34
ACD/KOC (pH 5.5): 566.97
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.50
ACD/KOC (pH 7.4): 557.33
Polar Surface Area: 94 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 77.6±5.0 dyne/cm
Molar Volume: 186.4±5.0 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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 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):  47.9
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7579
   Biowin2 (Non-Linear Model)     :   0.8889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9905  (months      )
   Biowin4 (Primary Survey Model) :   3.2271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0687
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9181
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  38.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5924 E-12 cm3/molecule-sec
      Half-Life =     2.977 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  325.8
      Log Koc:  2.513 

 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 = 1.243 (BCF = 17.48)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+010  hours   (8.179E+008 days)
    Half-Life from Model Lake : 2.141E+011  hours   (8.923E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       3.06e-006       71.4         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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