ChemSpider 2D Image | 2,4-Dinitrophenyl diethyl phosphate | C10H13N2O8P

2,4-Dinitrophenyl diethyl phosphate

  • Molecular FormulaC10H13N2O8P
  • Average mass320.193 Da
  • Monoisotopic mass320.040955 Da
  • ChemSpider ID2284731

More details:

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

2,4-Dinitrophenyl diethyl phosphate [ACD/IUPAC Name]
2,4-Dinitrophenyl-diethylphosphat [German] [ACD/IUPAC Name]
Phosphate de 2,4-dinitrophényle et de diéthyle [French] [ACD/IUPAC Name]
Phosphoric acid, 2,4-dinitrophenyl diethyl ester [ACD/Index Name]
54436-53-2 [RN]
DNDEP

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

Density: 1.4±0.1 g/cm3
Boiling Point: 400.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 196.0±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.82
ACD/KOC (pH 5.5): 251.23
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.82
ACD/KOC (pH 7.4): 251.23
Polar Surface Area: 146 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 223.5±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-007  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  114.1
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  926.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitrobenzenes
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -9.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2990
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3366
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5415
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 11.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6850 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.85
      Log Koc:  1.706 

 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 = -0.107 (BCF = 0.782)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.141E+008  hours   (1.725E+007 days)
    Half-Life from Model Lake : 4.517E+009  hours   (1.882E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       4.18e-005       6.64         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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