ChemSpider 2D Image | NE-58043 | C7H11NO7P2

NE-58043

  • Molecular FormulaC7H11NO7P2
  • Average mass283.112 Da
  • Monoisotopic mass283.001068 Da
  • ChemSpider ID359638

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

[1-Hydroxy-2-(4-pyridinyl)-1,1-ethandiyl]bis(phosphonsäure) [German] [ACD/IUPAC Name]
[1-Hydroxy-2-(4-pyridinyl)-1,1-ethanediyl]bis(phosphonic acid) [ACD/IUPAC Name]
105462-25-7 [RN]
Acide [1-hydroxy-2-(4-pyridinyl)-1,1-éthanediyl]bis(phosphonique) [French] [ACD/IUPAC Name]
NE-58043
Phosphonic acid, [1-hydroxy-2-(4-pyridinyl)ethylidene]bis- [ACD/Index Name]
(1-hydroxy-1-phosphono-2-pyridin-4-ylethyl)phosphonic acid
(1-hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)phosphonic acid
(1-Hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosphonic acid
(1-Hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosphonic acid(NE58043)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

960006OI1S [DBID]
UNII:960006OI1S [DBID]
UNII-960006OI1S [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 694.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.9±3.0 kJ/mol
    Flash Point: 373.9±34.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -2.94
    ACD/LogD (pH 5.5): -7.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -8.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 168 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 120.1±3.0 dyne/cm
    Molar Volume: 151.3±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) =  -0.29

 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):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  5.411e+005
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.03E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -27.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3289
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0724  (months      )
   Biowin4 (Primary Survey Model) :   3.1986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1188
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6394
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 27.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2.99E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1686 E-12 cm3/molecule-sec
      Half-Life =     2.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.564E+025  hours   (3.985E+024 days)
    Half-Life from Model Lake : 1.043E+027  hours   (4.347E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.18e-018       49.7         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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