ChemSpider 2D Image | 4-Nitrophenyl hydrogen methylphosphonate | C7H8NO5P

4-Nitrophenyl hydrogen methylphosphonate

  • Molecular FormulaC7H8NO5P
  • Average mass217.116 Da
  • Monoisotopic mass217.014008 Da
  • ChemSpider ID394036

More details:

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

4-Nitrophenyl hydrogen methylphosphonate [ACD/IUPAC Name]
4-Nitrophenyl-hydrogenmethylphosphonat [German] [ACD/IUPAC Name]
Hydrogénométhylphosphonate de 4-nitrophényle [French] [ACD/IUPAC Name]
METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER
Phosphonic acid, P-methyl-, mono(4-nitrophenyl) ester [ACD/Index Name]
1832-64-0 [RN]
4-Nitrophenyl methylphosphonate [ACD/IUPAC Name]
methyl(4-nitrophenoxy)phosphinic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 382.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 185.2±28.4 °C
Index of Refraction: 1.565
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -2.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 146.9±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-007  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  2271
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52606 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.881E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -9.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3391
   Biowin2 (Non-Linear Model)     :   0.0702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0881
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1607
 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):  0.000209 Pa (1.57E-006 mm Hg)
  Log Koa (Koawin est  ): 10.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.00918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.341 
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  0.424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7277 E-12 cm3/molecule-sec
      Half-Life =    14.699 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.516E+008  hours   (6.317E+006 days)
    Half-Life from Model Lake : 1.654E+009  hours   (6.892E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000115        353          1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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