ChemSpider 2D Image | O-Ethyl O-(3-nitrophenyl) phenylphosphonothioate | C14H14NO4PS

O-Ethyl O-(3-nitrophenyl) phenylphosphonothioate

  • Molecular FormulaC14H14NO4PS
  • Average mass323.304 Da
  • Monoisotopic mass323.038116 Da
  • ChemSpider ID2307762

More details:

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

O-Ethyl O-(3-nitrophenyl) phenylphosphonothioate [ACD/IUPAC Name]
O-Ethyl-O-(3-nitrophenyl)-phenylphosphonothioat [German] [ACD/IUPAC Name]
Phénylphosphonothioate de O-éthyle et de O-(3-nitrophényle) [French] [ACD/IUPAC Name]
Phosphonothioic acid, P-phenyl-, O-ethyl O-(3-nitrophenyl) ester [ACD/Index Name]
57856-22-1 [RN]
Phenylphosphonothioic acid O-ethyl O-(m-nitrophenyl) ester
Phosphonothioic acid, phenyl-, O-ethyl O-(m-nitrophenyl) ester

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

BRN 2949525 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 421.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 208.6±29.3 °C
Index of Refraction: 1.613
Molar Refractivity: 84.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1126.00
ACD/KOC (pH 5.5): 5319.74
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1126.00
ACD/KOC (pH 7.4): 5319.74
Polar Surface Area: 106 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 241.1±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-007  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  0.5524
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97967 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 :   2.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.452E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -5.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4167
   Biowin2 (Non-Linear Model)     :   0.0918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3135
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0723
 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):  0.000351 Pa (2.63E-006 mm Hg)
  Log Koa (Koawin est  ): 10.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00856 
       Octanol/air (Koa) model:  0.00619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.236 
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  0.331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5799 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.179E+004
      Log Koc:  4.071 

 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 = 2.744 (BCF = 554.6)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.681E+004  hours   (1534 days)
    Half-Life from Model Lake : 4.017E+005  hours   (1.674E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0844          3.44         1000       
   Water     13.5            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  9.43            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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