ChemSpider 2D Image | CHLORTHIAMID | C7H5Cl2NS

CHLORTHIAMID

  • Molecular FormulaC7H5Cl2NS
  • Average mass206.092 Da
  • Monoisotopic mass204.951981 Da
  • ChemSpider ID2016563

More details:






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

1918-13-4 [RN]
2,6-Dichlorbenzolcarbimidothiosäure [German] [ACD/IUPAC Name]
2,6-Dichlorbenzolcarbothioamid [German] [ACD/IUPAC Name]
2,6-Dichlorobenzenecarbimidothioic acid [ACD/IUPAC Name]
2,6-Dichlorobenzenecarbothioamide [ACD/IUPAC Name]
2,6-Dichlorobenzènecarbothioamide [French] [ACD/IUPAC Name]
2,6-Dichlorothiobenzamide
217-637-7 [EINECS]
Acide 2,6-dichlorobenzènecarbimidothioïque [French] [ACD/IUPAC Name]
Benzenecarbothioamide, 2,6-dichloro- [ACD/Index Name]
More...

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

5JVN5HGD7S [DBID]
45398_RIEDEL [DBID]
BRN 1910353 [DBID]
C11041 [DBID]
Caswell No. 326B [DBID]
CCRIS 1472 [DBID]
EPA Pesticide Chemical Code 326300 [DBID]
SD 7961 [DBID]
UNII:5JVN5HGD7S [DBID]
UNII-5JVN5HGD7S [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1783 (estimated with error: 89) NIST Spectra mainlib_291796, replib_334597
    • Retention Index (Normal Alkane):

      1809.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 1918134; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1852.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 1918134; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 320.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.7±30.7 °C
Index of Refraction: 1.670
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.86
ACD/KOC (pH 5.5): 546.44
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.85
ACD/KOC (pH 7.4): 546.43
Polar Surface Area: 58 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 139.9±3.0 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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-005  (Modified Grain method)
    MP  (exp database):  151.5 deg C
    VP  (exp database):  1.00E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 1.78E-005 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1222
       log Kow used: 2.96 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  950 mg/L (21 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  950.21 mg/L
    Wat Sol (Exper. database match) =  950.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.86E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -8.932  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4947
   Biowin2 (Non-Linear Model)     :   0.2214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2626
   Biowin6 (MITI Non-Linear Model):   0.0681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8226
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1576 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.4
      Log Koc:  2.249 

 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 = 1.582 (BCF = 38.16)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.939E+007  hours   (1.225E+006 days)
    Half-Life from Model Lake : 3.206E+008  hours   (1.336E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.000221        11.6         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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