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Search term: MF = 'C_{15}H_{23}O_{5}PS'
ChemSpider 2D Image | Ethyl 2-{[ethoxy(isobutylsulfanyl)phosphoryl]oxy}benzoate | C15H23O5PS

Ethyl 2-{[ethoxy(isobutylsulfanyl)phosphoryl]oxy}benzoate

  • Molecular FormulaC15H23O5PS
  • Average mass346.379 Da
  • Monoisotopic mass346.100372 Da
  • ChemSpider ID1680295

More details:

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

2-{[Éthoxy(isobutylsulfanyl)phosphoryl]oxy}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[ethoxy[(2-methylpropyl)thio]phosphinyl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[ethoxy(isobutylsulfanyl)phosphoryl]oxy}benzoate [ACD/IUPAC Name]
Ethyl-2-{[ethoxy(isobutylsulfanyl)phosphoryl]oxy}benzoat [German] [ACD/IUPAC Name]
ETHYL 2-({ETHOXY[(2-METHYLPROPYL)SULFANYL]PHOSPHORYL}OXY)BENZOATE
ETHYL 2-{[ETHOXY((2-METHYLPROPYL)SULFANYL)PHOSPHORYL]OXY}BENZOATE
ethyl 2-{[ethoxy(isobutylthio)phosphoryl]oxy}benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 428.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.9±29.3 °C
Index of Refraction: 1.515
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 354.05
ACD/KOC (pH 5.5): 2323.93
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 354.05
ACD/KOC (pH 7.4): 2323.93
Polar Surface Area: 97 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 295.2±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-007  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  2.374
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.595E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0708
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7277  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3122
   Biowin6 (MITI Non-Linear Model):   0.1043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7471
 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):  0.000408 Pa (3.06E-006 mm Hg)
  Log Koa (Koawin est  ): 11.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00735 
       Octanol/air (Koa) model:  0.048 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4158 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.29 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.23
      Log Koc:  1.974 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.400 (BCF = 251.3)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.132E+005  hours   (3.388E+004 days)
    Half-Life from Model Lake : 8.871E+006  hours   (3.696E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.0116          5.3          1000       
   Water     11.2            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  2.84            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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