ChemSpider 2D Image | Diethyl 4-nitrobenzylphosphonate | C11H16NO5P

Diethyl 4-nitrobenzylphosphonate

  • Molecular FormulaC11H16NO5P
  • Average mass273.222 Da
  • Monoisotopic mass273.076599 Da
  • ChemSpider ID224554

More details:

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

(4-Nitrobenzyl)phosphonate de diéthyle [French] [ACD/IUPAC Name]
2609-49-6 [RN]
Diethyl (4-nitrobenzyl)phosphonate [ACD/IUPAC Name]
Diethyl [(4-nitrophenyl)methyl]phosphonate
Diethyl 4-nitrobenzylphosphonate
Diethyl-(4-nitrobenzyl)phosphonat [German] [ACD/IUPAC Name]
diethyl(4-nitrobenzyl)phosphonate
MFCD00047747 [MDL number]
Phosphonic acid, P-[(4-nitrophenyl)methyl]-, diethyl ester [ACD/Index Name]
[2609-49-6] [RN]
More...

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

CCRIS 4693 [DBID]
NSC82303 [DBID]
ZINC01631194 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 409.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 201.4±24.0 °C
Index of Refraction: 1.516
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.03
ACD/KOC (pH 5.5): 230.47
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.03
ACD/KOC (pH 7.4): 230.47
Polar Surface Area: 91 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 220.5±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-006  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  162.8
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2122.1 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 :   7.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.127E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -7.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3124
   Biowin2 (Non-Linear Model)     :   0.0329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2115
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1258
 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):  0.00455 Pa (3.41E-005 mm Hg)
  Log Koa (Koawin est  ): 9.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00066 
       Octanol/air (Koa) model:  0.000713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0233 
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  0.054 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1681 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.2
      Log Koc:  1.635 

 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 = 0.780 (BCF = 6.028)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+006  hours   (5.752E+004 days)
    Half-Life from Model Lake : 1.506E+007  hours   (6.275E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00696         6.39         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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