ChemSpider 2D Image | O-(4-Nitrophenyl) O-phenyl methylphosphonothioate | C13H12NO4PS

O-(4-Nitrophenyl) O-phenyl methylphosphonothioate

  • Molecular FormulaC13H12NO4PS
  • Average mass309.277 Da
  • Monoisotopic mass309.022461 Da
  • ChemSpider ID16613

More details:






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

Méthylphosphonothioate de O-(4-nitrophényle) et de O-phényle [French] [ACD/IUPAC Name]
O-(4-Nitrophenyl) O-phenyl methylphosphonothioate [ACD/IUPAC Name]
O-(4-Nitrophenyl)-O-phenyl-methylphosphonothioat [German] [ACD/IUPAC Name]
Phosphonothioic acid, P-methyl-, O-(4-nitrophenyl) O-phenyl ester [ACD/Index Name]
2665-30-7 [RN]
Colep
Monsanto CP-40294
O-(P-NITROPHENYL) O-PHENYL METHYLPHOSPHONOTHIOATE
O-Fenyl-O-p-nitrofenylester kyseliny methylthiofosfonove [Czech]
Phosphonothioic acid, methyl-, O-(4-nitrophenyl) O-phenyl ester
More...

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

AI3-25787 [DBID]
BRN 2059569 [DBID]
CP 40294 [DBID]
ENT 25,787 [DBID]
HSDB 6428 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 422.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 209.5±29.3 °C
Index of Refraction: 1.626
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 305.91
ACD/KOC (pH 5.5): 2093.13
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 305.91
ACD/KOC (pH 7.4): 2093.13
Polar Surface Area: 106 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 225.7±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  0.5946
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0962 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 :   3.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.582E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -4.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4234
   Biowin2 (Non-Linear Model)     :   0.1098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3212
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0982
 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):  0.000673 Pa (5.05E-006 mm Hg)
  Log Koa (Koawin est  ): 9.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00446 
       Octanol/air (Koa) model:  0.000655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  0.0498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2018 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5741
      Log Koc:  3.759 

 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 = 2.790 (BCF = 616.4)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3313  hours   (138 days)
    Half-Life from Model Lake : 3.628E+004  hours   (1512 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.06  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       0.152           4.49         1000       
   Water     14.6            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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