ChemSpider 2D Image | 3-(Dimethylphosphorothioyl)-1,3-oxazol-2(3H)-one | C5H8NO2PS

3-(Dimethylphosphorothioyl)-1,3-oxazol-2(3H)-one

  • Molecular FormulaC5H8NO2PS
  • Average mass177.161 Da
  • Monoisotopic mass177.001328 Da
  • ChemSpider ID167144

More details:

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

2(3H)-Oxazolone, 3-(dimethylphosphinothioyl)- [ACD/Index Name]
3-(Dimethylphosphorothioyl)-1,3-oxazol-2(3H)-on [German] [ACD/IUPAC Name]
3-(Dimethylphosphorothioyl)-1,3-oxazol-2(3H)-one [ACD/IUPAC Name]
3-(Diméthylphosphorothioyl)-1,3-oxazol-2(3H)-one [French] [ACD/IUPAC Name]
152645-23-3 [RN]
18545-44-3 [RN]
3-dimethylphosphinothioyl-1,3-oxazol-2-one
3-dimethylphosphinothioyl-2(3H)-oxazolone
DMPTO

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

Density: 1.4±0.1 g/cm3
Boiling Point: 232.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.1±22.6 °C
Index of Refraction: 1.566
Molar Refractivity: 42.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.29
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.87
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.87
Polar Surface Area: 71 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 130.4±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00307  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4223
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7624 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -4.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6632
   Biowin2 (Non-Linear Model)     :   0.6208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8077  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1983
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5299
 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):  0.409 Pa (0.00307 mm Hg)
  Log Koa (Koawin est  ): 5.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-006 
       Octanol/air (Koa) model:  5.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000265 
       Mackay model           :  0.000586 
       Octanol/air (Koa) model:  4.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8120 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.429 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000425 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.318 (BCF = 2.08)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      365.5  hours   (15.23 days)
    Half-Life from Model Lake :       4099  hours   (170.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.383           2.81         1000       
   Water     41              360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0898          3.24e+003    0          
     Persistence Time: 364 hr

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