ChemSpider 2D Image | Fosthiazate | C9H18NO3PS2

Fosthiazate

  • Molecular FormulaC9H18NO3PS2
  • Average mass283.348 Da
  • Monoisotopic mass283.046570 Da
  • ChemSpider ID82856

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

(2-Oxo-1,3-thiazolidin-3-yl)phosphonothioate de S-sec-butyle et de O-éthyle [French] [ACD/IUPAC Name]
(RS)-S-sec-butyl-O-ethyl-2-oxo-1,3-thiazolidin-3-ylphosphonothioate
98886-44-3 [RN]
Fosthiazate [BSI] [ISO]
MFCD00274595
O-Ethyl S-(1-methylpropyl) (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate
O-Ethyl S-(1-methylpropyl) (2-oxo-3-thiazolidinyl)phosphonothioate
O-Ethyl S-(1-methylpropyl) 2-oxo-3-thiazolidinylphosphonothioate
O-Ethyl S-(butan-2-yl) (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate
Phosphonothioic acid, (2-oxo-3-thiazolidinyl)-, O-ethyl S-(1-methylpropyl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

96QJ4O095U [DBID]
ASC 66824 [DBID]
UNII:96QJ4O095U [DBID]
34099_RIEDEL [DBID]
ASC-66824 [DBID]
IKI 1145 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 371.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.3±23.2 °C
Index of Refraction: 1.541
Molar Refractivity: 70.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.62
ACD/KOC (pH 5.5): 134.62
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.62
ACD/KOC (pH 7.4): 134.62
Polar Surface Area: 107 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 223.4±5.0 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) =  2.47
    Log Kow (Exper. database match) =  1.68
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  198 @ 0.5 mm Hg deg C
    VP  (exp database):  4.20E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  563.5
       log Kow used: 1.68 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9850 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1089.2 mg/L
    Wat Sol (Exper. database match) =  9850.00
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.74E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.844E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (exp database)
  Log Kaw used:  -8.148  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6127
   Biowin2 (Non-Linear Model)     :   0.2660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0420
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2435
 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):  0.00056 Pa (4.2E-006 mm Hg)
  Log Koa (Koawin est  ): 9.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00536 
       Octanol/air (Koa) model:  0.00165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6438 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  850.8
      Log Koc:  2.930 

 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 = 0.594 (BCF = 3.923)
       log Kow used: 1.68 (expkow database)

 Volatilization from Water:
    Henry LC:  1.74E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.664E+006  hours   (2.36E+005 days)
    Half-Life from Model Lake : 6.179E+007  hours   (2.575E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00193         2.93         1000       
   Water     29.4            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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