Found 1 result

Search term: MF = 'C_{9}H_{17}ClN_{3}O_{3}PS'

ChemSpider 2D Image | 8145294 | C9H17ClN3O3PS

8145294

  • Molecular FormulaC9H17ClN3O3PS
  • Average mass313.741 Da
  • Monoisotopic mass313.041687 Da
  • ChemSpider ID35885

More details:






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

255-863-8 [EINECS]
42509-80-8 [RN]
8145294
CF67CG9STQ
ISAZOFOS
ISAZOPHOS
MFCD00078699
O-(5-Chlor-1-isopropyl-1H-1,2,4-triazol-3-yl)-O,O-diethylphosphorothioat [German] [ACD/IUPAC Name]
O-(5-Chlor-1-isopropyl-1H-1,2,4-triazol-3-yl)-O,O-diethylthiophosphat
O-(5-Chloro-1-isopropyl-1H-1,2,4-triazol-3-yl) O,O-diethyl phosphorothioate [ACD/IUPAC Name]
More...

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

A 12223 [DBID]
CGA 12223 [DBID]
36133_RIEDEL [DBID]
A-12223 [DBID]
AI3-29128 [DBID]
CGA-12223 [DBID]
Ciba 12223 [DBID]
HSDB 6684 [DBID]
PS681_SUPELCO [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Ester; Insecticide; Synthetic Compound Toxin, Toxin-Target Database T3D4517
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1795.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 65357779; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      1815 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 65357779; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      1816.5 (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: 65357779; 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
      1807.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 65357779; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) 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: 387.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 188.1±23.2 °C
Index of Refraction: 1.573
Molar Refractivity: 73.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.67
ACD/KOC (pH 5.5): 1062.72
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.67
ACD/KOC (pH 7.4): 1062.72
Polar Surface Area: 100 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 223.7±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) =  3.26
    Log Kow (Exper. database match) =  3.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  100 @ 0.001 mm Hg deg C
    VP  (exp database):  8.70E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.575
       log Kow used: 3.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  69 mg/L (20 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.769 mg/L
    Wat Sol (Exper. database match) =  69.00
       Exper. Ref:  WAUCHOPE,RD ET AL. (1991)

 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 :   5.93E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.39E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.539E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (exp database)
  Log Kaw used:  -5.010  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7297
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0106
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5287
 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):  0.0116 Pa (8.7E-005 mm Hg)
  Log Koa (Koawin est  ): 8.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  0.000166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00925 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.0131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0031 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6829
      Log Koc:  3.834 

 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 = 2.241 (BCF = 174.3)
       log Kow used: 3.82 (expkow database)

 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       4341  hours   (180.9 days)
    Half-Life from Model Lake :  4.75E+004  hours   (1979 days)

 Removal In Wastewater Treatment:
    Total removal:              22.58  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.11            2.73         1000       
   Water     17.1            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement