ChemSpider 2D Image | O-Methyl O-(3-methyl-4-nitrophenyl) hydrogen phosphorothioate | C8H10NO5PS

O-Methyl O-(3-methyl-4-nitrophenyl) hydrogen phosphorothioate

  • Molecular FormulaC8H10NO5PS
  • Average mass263.207 Da
  • Monoisotopic mass263.001740 Da
  • ChemSpider ID144836

More details:

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

4321-64-6 [RN]
Hydrogénophosphorothioate de O-méthyle et de O-(3-méthyl-4-nitrophényle) [French] [ACD/IUPAC Name]
O-Methyl O-(3-methyl-4-nitrophenyl) hydrogen phosphorothioate [ACD/IUPAC Name]
O-Methyl-O-(3-methyl-4-nitrophenyl)hydrogenphosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioic acid, O-methyl O-(3-methyl-4-nitrophenyl) ester [ACD/Index Name]
Desmethyl fenitrothion
Desmethyl sumithion
DM-FNT
O-Demethyl fenitrothion
Phosphorothioic acid, O-methyl O-(3-methyl-4-nitrophenyl) ester (9CI)
More...

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

BRN 2290327 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 394.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 192.1±30.7 °C
Index of Refraction: 1.612
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 177.4±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 4.07E-007 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):  13.91
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.564 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.739E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3719
   Biowin2 (Non-Linear Model)     :   0.0654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1920
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1156
 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):  5.43E-005 Pa (4.07E-007 mm Hg)
  Log Koa (Koawin est  ): 10.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0553 
       Octanol/air (Koa) model:  0.018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.59 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2432 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  435.2
      Log Koc:  2.639 

 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 = 1.795 (BCF = 62.33)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+006  hours   (6.824E+004 days)
    Half-Life from Model Lake : 1.787E+007  hours   (7.444E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.0125          4.49         1000       
   Water     12.5            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.493           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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