ChemSpider 2D Image | O-ETHYL O-(P-(METHYLTHIO)PHENYL) METHYLPHOSPHONOTHIOATE | C10H15O2PS2

O-ETHYL O-(P-(METHYLTHIO)PHENYL) METHYLPHOSPHONOTHIOATE

  • Molecular FormulaC10H15O2PS2
  • Average mass262.329 Da
  • Monoisotopic mass262.025116 Da
  • ChemSpider ID16651

More details:

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

2703-13-1 [RN]
Méthylphosphonothioate de O-éthyle et de O-[4-(méthylsulfanyl)phényle] [French] [ACD/IUPAC Name]
O-ETHYL O-(P-(METHYLTHIO)PHENYL) METHYLPHOSPHONOTHIOATE
O-Ethyl O-[4-(methylsulfanyl)phenyl] methylphosphonothioate [ACD/IUPAC Name]
O-Ethyl-O-[4-(methylsulfanyl)phenyl]-methylphosphonothioat [German] [ACD/IUPAC Name]
Phosphonothioic acid, methyl-, O-ethyl O-(4-(methylthio)phenyl) ester (9CI)
PHOSPHONOTHIOIC ACID, METHYL-, O-ETHYL O-[4-(METHYLTHIO)PHENYL] ESTER
Phosphonothioic acid, P-methyl-, O-ethyl O-[4-(methylthio)phenyl] ester [ACD/Index Name]
ETHOXY-METHYL-(4-METHYLSULFANYLPHENOXY)-SULFANYLIDENE-PHOSPHORANE
Phosphonothioic acid, methyl-, O-ethyl O-(4-(methylthio)phenyl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

48ZVC11JGJ [DBID]
UNII:48ZVC11JGJ [DBID]
AI3-25612 [DBID]
BAY 29952 [DBID]
Bayer 29952 [DBID]
BRN 2216370 [DBID]
ENT 25,612 [DBID]
HSDB 6429 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 334.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 155.9±28.4 °C
Index of Refraction: 1.566
Molar Refractivity: 70.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 245.52
ACD/KOC (pH 5.5): 1788.26
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.52
ACD/KOC (pH 7.4): 1788.26
Polar Surface Area: 86 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 216.1±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00027  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.173
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.564 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 :   8.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -3.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6227
   Biowin2 (Non-Linear Model)     :   0.3282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0152
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2416
 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):  0.036 Pa (0.00027 mm Hg)
  Log Koa (Koawin est  ): 7.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-005 
       Octanol/air (Koa) model:  7.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.003 
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.000637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7444 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1317
      Log Koc:  3.120 

 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 = 2.410 (BCF = 257.1)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      116.5  hours   (4.852 days)
    Half-Life from Model Lake :       1406  hours   (58.59 days)

 Removal In Wastewater Treatment:
    Total removal:              32.18  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.53  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           3.1          1000       
   Water     16.5            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  4.27            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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