ChemSpider 2D Image | Bensulide | C14H24NO4PS3

Bensulide

  • Molecular FormulaC14H24NO4PS3
  • Average mass397.513 Da
  • Monoisotopic mass397.060516 Da
  • ChemSpider ID12397

More details:






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

Bensulide [BSI] [ISO] [Wiki]
741-58-2 [RN]
Dithiophosphate de O,O-diisopropyle et de S-{2-[(phénylsulfonyl)amino]éthyle}
O,O-Bis(1-methylethyl) S-[2-[(Phenylsulfonyl)amino]ethyl] Phosphorodithioate
O,O-bis(1-methylethyl) S-{2-[(phenylsulfonyl)amino]ethyl} dithiophosphate
O,O-diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} dithiophosphate
O,O-Diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} phosphorodithioate [ACD/IUPAC Name]
O,O-Di-isopropyl S-2-Phenylsulfonylaminoethyl Phosphorodithioate
O,O-Diisopropyl-S-{2-[(phenylsulfonyl)amino]ethyl}dithiophosphat
O,O-Diisopropyl-S-{2-[(phenylsulfonyl)amino]ethyl}phosphorodithioat [German] [ACD/IUPAC Name]
More...

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

45340_RIEDEL [DBID]
BRN 2164989 [DBID]
Caswell No. 357 [DBID]
EPA Pesticide Chemical Code 009801 [DBID]
HSDB 393 [DBID]
R 4461 [DBID]
R-4461 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2728 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 741582; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2728 (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) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 741582; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.4±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 101.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 803.37
ACD/KOC (pH 5.5): 4177.71
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 802.16
ACD/KOC (pH 7.4): 4171.43
Polar Surface Area: 140 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 315.0±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) =  4.12
    Log Kow (Exper. database match) =  4.20
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-007  (Modified Grain method)
    MP  (exp database):  34.4 deg C
    VP  (exp database):  8.00E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 9.91E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8217
       log Kow used: 4.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  25 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.925 mg/L
    Wat Sol (Exper. database match) =  25.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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 :   3.28E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.15E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.684E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (exp database)
  Log Kaw used:  -6.427  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0003
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2755
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5061
 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):  0.000132 Pa (9.91E-007 mm Hg)
  Log Koa (Koawin est  ): 10.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  0.454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.8608 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9911
      Log Koc:  3.996 

 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 = 2.534 (BCF = 342)
       log Kow used: 4.20 (expkow database)

 Volatilization from Water:
    Henry LC:  9.15E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.276E+005  hours   (5316 days)
    Half-Life from Model Lake : 1.392E+006  hours   (5.8E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0456          1.53         1000       
   Water     14.8            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  5.58            8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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