ChemSpider 2D Image | 3-Methyl-4-nitrophenyl dimethyl phosphorothioate | C9H12NO5PS

3-Methyl-4-nitrophenyl dimethyl phosphorothioate

  • Molecular FormulaC9H12NO5PS
  • Average mass277.234 Da
  • Monoisotopic mass277.017365 Da
  • ChemSpider ID17717

More details:

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

3344-14-7 [RN]
3-Methyl-4-nitrophenyl dimethyl phosphorothioate
O,S-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate [ACD/IUPAC Name]
O,S-Dimethyl-O-(3-methyl-4-nitrophenyl)phosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O,S-diméthyle et de O-(3-méthyl-4-nitrophényle) [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,S-dimethyl O-(3-methyl-4-nitrophenyl) ester [ACD/Index Name]
Phosphorothioic acid, O,S-dimethyl O-(3-methyl-4-nitrophenyl) ester (9CI)
4-[methoxy(methylsulfanyl)phosphoryl]oxy-2-methyl-1-nitrobenzene
8062 HC
Isosumithion
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2386675 [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: 383.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 185.9±30.7 °C
Index of Refraction: 1.561
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.04
ACD/KOC (pH 5.5): 443.86
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.04
ACD/KOC (pH 7.4): 443.86
Polar Surface Area: 116 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 202.5±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-006  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  94.19
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1799.9 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 :   2.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.064E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -8.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.216
      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):  0.00261 Pa (1.96E-005 mm Hg)
  Log Koa (Koawin est  ): 10.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.00404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0398 
       Mackay model           :  0.0841 
       Octanol/air (Koa) model:  0.244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8912 E-12 cm3/molecule-sec
      Half-Life =     1.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21
      Log Koc:  1.322 

 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 = 0.974 (BCF = 9.418)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.431E+006  hours   (1.846E+005 days)
    Half-Life from Model Lake : 4.834E+007  hours   (2.014E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.00208         37.2         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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