ChemSpider 2D Image | MFCD00155397 | C13H22NO4PS

MFCD00155397

  • Molecular FormulaC13H22NO4PS
  • Average mass319.357 Da
  • Monoisotopic mass319.100708 Da
  • ChemSpider ID33141

More details:

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

31972-43-7 [RN]
Ethyl 3-methyl-4-(methylsulfinyl)phenyl isopropylphosphoramidate [ACD/IUPAC Name]
Ethyl-3-methyl-4-(methylsulfinyl)phenyl-isopropylphosphoramidat [German] [ACD/IUPAC Name]
Fenamiphos metabolite
fenamiphos sulfoxide
fenamiphos-sulfoxide
Isopropylphosphoramidate d'éthyle et de 3-méthyl-4-(méthylsulfinyl)phényle [French] [ACD/IUPAC Name]
MFCD00155397
OS1&R B1 DOPO&O2&MY1&1 [WLN]
Phosphoramidic acid, (1-methylethyl)-, ethyl 3-methyl-4-(methylsulfinyl)phenyl ester
More...

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

2390888 [DBID]
E9KC714FKU [DBID]
UNII:E9KC714FKU [DBID]
46293_RIEDEL [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: 436.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.8±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.17
ACD/KOC (pH 5.5): 195.80
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.17
ACD/KOC (pH 7.4): 195.80
Polar Surface Area: 94 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 261.1±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1025
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.652e+005 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 :   6.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -12.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6502
   Biowin2 (Non-Linear Model)     :   0.2791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1714
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2801
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4048 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.72
      Log Koc:  1.651 

 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 = 0.170 (BCF = 1.478)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+011  hours   (7.147E+009 days)
    Half-Life from Model Lake : 1.871E+012  hours   (7.797E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.22e-007       2            1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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