ChemSpider 2D Image | O,O-Dimethyl O-(5-methyl-2-nitrophenyl) phosphorothioate | C9H12NO5PS

O,O-Dimethyl O-(5-methyl-2-nitrophenyl) phosphorothioate

  • Molecular FormulaC9H12NO5PS
  • Average mass277.234 Da
  • Monoisotopic mass277.017365 Da
  • ChemSpider ID107436

More details:

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

O,O-Dimethyl O-(5-methyl-2-nitrophenyl) phosphorothioate [ACD/IUPAC Name]
O,O-Dimethyl-O-(5-methyl-2-nitrophenyl)phosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O,O-diméthyle et de O-(5-méthyl-2-nitrophényle) [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-dimethyl O-(5-methyl-2-nitrophenyl) ester [ACD/Index Name]
Phosphorothioic acid, O,O-dimethyl O-(5-methyl-2-nitrophenyl) ester (9CI)
724-96-9 [RN]
O,O-Dimethyl O-(6-nitro-m-tolyl) phosphorothioate
Phosphorothioic acid, O,O-dimethyl O-(6-nitro-m-tolyl) ester

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

BAY 49687 [DBID]
BRN 2386515 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 358.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 170.6±30.7 °C
Index of Refraction: 1.570
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.56
ACD/KOC (pH 5.5): 1440.84
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.56
ACD/KOC (pH 7.4): 1440.84
Polar Surface Area: 115 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 202.8±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-005  (Modified Grain method)
    Subcooled liquid VP: 7.64E-005 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):  10.37
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.269 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 :   1.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.035E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -5.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6791
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0786
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3318
 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):  0.0102 Pa (7.64E-005 mm Hg)
  Log Koa (Koawin est  ): 8.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  6.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.00513 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8912 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  864.6
      Log Koc:  2.937 

 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 = 1.838 (BCF = 68.85)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5243  hours   (218.4 days)
    Half-Life from Model Lake : 5.733E+004  hours   (2389 days)

 Removal In Wastewater Treatment:
    Total removal:               9.23  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           4.29         1000       
   Water     17.8            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.806           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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