ChemSpider 2D Image | Diethyl {[methyl(methylsulfonyl)amino](phenyl)methyl}phosphonate | C13H22NO5PS

Diethyl {[methyl(methylsulfonyl)amino](phenyl)methyl}phosphonate

  • Molecular FormulaC13H22NO5PS
  • Average mass335.356 Da
  • Monoisotopic mass335.095642 Da
  • ChemSpider ID2147140

More details:

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

{[Méthyl(méthylsulfonyl)amino](phényl)méthyl}phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {[methyl(methylsulfonyl)amino](phenyl)methyl}phosphonate [ACD/IUPAC Name]
Diethyl-{[methyl(methylsulfonyl)amino](phenyl)methyl}phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[[methyl(methylsulfonyl)amino]phenylmethyl]-, diethyl ester [ACD/Index Name]
DIETHYL (N-METHYLMETHANESULFONAMIDO)(PHENYL)METHYLPHOSPHONATE
DIETHYL [(N-METHYLMETHANESULFONAMIDO)(PHENYL)METHYL]PHOSPHONATE
diethyl [[methyl(methylsulfonyl)amino](phenyl)methyl]phosphonate
N-[DIETHOXYPHOSPHORYL(PHENYL)METHYL]-N-METHYLMETHANESULFONAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.6±31.5 °C
Index of Refraction: 1.518
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.06
ACD/KOC (pH 5.5): 111.15
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.06
ACD/KOC (pH 7.4): 111.15
Polar Surface Area: 91 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 270.7±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  1567
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.516e+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 :   2.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -8.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7160
   Biowin2 (Non-Linear Model)     :   0.5114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1537
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3439
 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):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 9.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.00154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6221 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.1
      Log Koc:  1.786 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.358E+007  hours   (1.816E+006 days)
    Half-Life from Model Lake : 4.755E+008  hours   (1.981E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000496        4.03         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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