ChemSpider 2D Image | 4-Nitrophenyl (4-carboxybutyl)phosphonate | C11H13NO7P

4-Nitrophenyl (4-carboxybutyl)phosphonate

  • Molecular FormulaC11H13NO7P
  • Average mass302.198 Da
  • Monoisotopic mass302.043518 Da
  • ChemSpider ID2506892

  • Charge - Charge

More details:

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

(4-Carboxybutyl)phosphonate de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Nitrophenyl (4-carboxybutyl)phosphonate [ACD/IUPAC Name]
4-Nitrophenyl-(4-carboxybutyl)phosphonat [German] [ACD/IUPAC Name]
Pentanoic acid, 5-[hydroxy(4-nitrophenoxy)phosphinyl]-, ion(1-) [ACD/Index Name]
(5-hydroxy-5-oxo-pentyl)-(4-nitrophenoxy)phosphinate
(S)-(4-nitrophenyl (4-carboxybutyl)phosphonate)
5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID
5-(p-nitrophenylphosphonate)pentanoic acid
NPE
  • Miscellaneous

    • Chemical Class:

      An organophosphonate oxoanion that is a nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7. ChEBI CHEBI:44480

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

Density:
Boiling Point: 537.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 279.0±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): -3.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 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):  444.8
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -14.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3708
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0342
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5310
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 16.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  2.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9482 E-12 cm3/molecule-sec
      Half-Life =     1.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+013  hours   (4.291E+011 days)
    Half-Life from Model Lake : 1.123E+014  hours   (4.681E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.23e-006       43.2         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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