ChemSpider 2D Image | Ethyl 4-nitrophenyl ethylphosphonate | C10H14NO5P

Ethyl 4-nitrophenyl ethylphosphonate

  • Molecular FormulaC10H14NO5P
  • Average mass259.196 Da
  • Monoisotopic mass259.060974 Da
  • ChemSpider ID21235348

More details:






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

Ethyl 4-nitrophenyl ethylphosphonate [ACD/IUPAC Name]
Ethyl-4-nitrophenyl-ethylphosphonat [German] [ACD/IUPAC Name]
Éthylphosphonate d'éthyle et de 4-nitrophényle [French] [ACD/IUPAC Name]
Phosphonic acid, P-ethyl-, ethyl 4-nitrophenyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 368.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 176.9±25.7 °C
Index of Refraction: 1.516
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.97
ACD/KOC (pH 5.5): 180.52
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.97
ACD/KOC (pH 7.4): 180.52
Polar Surface Area: 91 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 205.3±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  173.8
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4503 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 :   3.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.257E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -6.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3191
   Biowin2 (Non-Linear Model)     :   0.0399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1140
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1331
 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):  0.00863 Pa (6.47E-005 mm Hg)
  Log Koa (Koawin est  ): 8.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000348 
       Octanol/air (Koa) model:  0.000179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  0.0141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8672 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.42
      Log Koc:  1.370 

 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 = 0.826 (BCF = 6.7)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.936E+005  hours   (1.224E+004 days)
    Half-Life from Model Lake : 3.204E+006  hours   (1.335E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.03            12.3         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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