ChemSpider 2D Image | TF0175000 | C8H8Cl2IO3PS

TF0175000

  • Molecular FormulaC8H8Cl2IO3PS
  • Average mass412.997 Da
  • Monoisotopic mass411.835327 Da
  • ChemSpider ID26915

More details:






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

18181-70-9 [RN]
242-069-1 [EINECS]
Ciba C 9491
Ciba-Geigy C 9491
Compound C 9491
IODOFENPHOS
Jodfenphos
MFCD00055292
O-(2,5-Dichlor-4-iodphenyl)-O,O-dimethylphosphorothioat [German] [ACD/IUPAC Name]
O-(2,5-Dichlor-4-iodphenyl)-O,O-dimethylthiophosphat
More...

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

1885795 [DBID]
OMS 1211 [DBID]
SME6G1846X [DBID]
45544_RIEDEL [DBID]
AI3-27408 [DBID]
BRN 1885795 [DBID]
C 9491 [DBID]
C-9491 [DBID]
Caswell No. 309B [DBID]
ENT 27408 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2150 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 18181709; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osselton, M.D.; Snelling, R.D., Chromatographic Identification of Pesticides, J. Chromatogr., 368, 1986, 265-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2135.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 18181709; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      2140.9 (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: 18181709; 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
      2150.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 18181709; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri

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

Density: 1.9±0.1 g/cm3
Boiling Point: 375.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 181.0±30.7 °C
Index of Refraction: 1.624
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4204.92
ACD/KOC (pH 5.5): 13660.89
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4204.92
ACD/KOC (pH 7.4): 13660.89
Polar Surface Area: 70 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 220.7±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) =  5.39
    Log Kow (Exper. database match) =  5.51
       Exper. Ref:  DeBruijn,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-006  (Modified Grain method)
    MP  (exp database):  72-73 deg C
    VP  (exp database):  8.25E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 2.41E-006 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):  0.0501
       log Kow used: 5.51 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.1 mg/L (20 deg C)
        Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35531 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.48E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (exp database)
  Log Kaw used:  -3.737  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2586
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9821  (months      )
   Biowin4 (Primary Survey Model) :   3.2595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7162
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2085
 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):  0.000321 Pa (2.41E-006 mm Hg)
  Log Koa (Koawin est  ): 9.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.000434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.252 
       Mackay model           :  0.428 
       Octanol/air (Koa) model:  0.0335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8212 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.34 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2008
      Log Koc:  3.303 

 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 = 3.543 (BCF = 3489)
       log Kow used: 5.51 (expkow database)

 Volatilization from Water:
    Henry LC:  4.48E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      267.7  hours   (11.15 days)
    Half-Life from Model Lake :       3090  hours   (128.8 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.65  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0684          4.36         1000       
   Water     5.34            1.44e+003    1000       
   Soil      48              2.88e+003    1000       
   Sediment  46.6            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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