ChemSpider 2D Image | Cythioate | C8H12NO5PS2

Cythioate

  • Molecular FormulaC8H12NO5PS2
  • Average mass297.288 Da
  • Monoisotopic mass296.989441 Da
  • ChemSpider ID7992

More details:



Featured data source



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

115-93-5 [RN]
204-115-9 [EINECS]
American CL 26691
American Cyanamid CL 26691
Cythioate [Wiki]
O,O-Dimethyl O-(4-sulfamoylphenyl) phosphorothioate [ACD/IUPAC Name]
O,O-Dimethyl O-p-Sulfamoylphenylphosphorothioate
O,O-Dimethyl-O-(4-sulfamoylphenyl)phosphorothioat [German] [ACD/IUPAC Name]
O,O-Dimethyl-O-(4-sulfamoylphenyl)thiophosphat
Phosphorothioate de O,O-diméthyle et de O-(4-sulfamoylphényle) [French] [ACD/IUPAC Name]
More...

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

ENT 25640 [DBID]
AI3-00941 [DBID]
AI3-25640 [DBID]
BRN 2148114 [DBID]
Caswell No. 272B [DBID]
CL 26691 [DBID]
ENT 25,640 [DBID]
EPA Pesticide Chemical Code 059501 [DBID]
FEMA No. 2636 [DBID]
HSDB 644 [DBID]
More...
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2311.5 (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: 115935; 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
      2310.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 115935; Active phase: DC-200; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Watts, R.R.; Storherr, R.W., Gas chromatography of organophosphorus pesticides: Retention times and response data on three columns, J. Ass. Offic. Anal. Chem, 52(3), 1969, 513-521.) 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: 407.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.3±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 67.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.20
ACD/KOC (pH 5.5): 170.39
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.18
ACD/KOC (pH 7.4): 170.01
Polar Surface Area: 138 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 203.6±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 6.05E-006 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):  972
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  919.96 mg/L

 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 :   3.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.157E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -6.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9200
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0161
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8222
 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):  0.000807 Pa (6.05E-006 mm Hg)
  Log Koa (Koawin est  ): 8.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00372 
       Octanol/air (Koa) model:  3.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  0.00293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3487 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407.4
      Log Koc:  2.610 

 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 = 0.307 (BCF = 2.03)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.022E+005  hours   (1.259E+004 days)
    Half-Life from Model Lake : 3.297E+006  hours   (1.374E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.04            4.32         1000       
   Water     37.4            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form