ChemSpider 2D Image | {4-[Hydroxy(2-hydroxyethyl)amino]-4-oxobutyl}phosphonic acid | C6H14NO6P

{4-[Hydroxy(2-hydroxyethyl)amino]-4-oxobutyl}phosphonic acid

  • Molecular FormulaC6H14NO6P
  • Average mass227.152 Da
  • Monoisotopic mass227.055878 Da
  • ChemSpider ID8118552

More details:






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

{4-[Hydroxy(2-hydroxyethyl)amino]-4-oxobutyl}phosphonic acid [ACD/IUPAC Name]
{4-[Hydroxy(2-hydroxyethyl)amino]-4-oxobutyl}phosphonsäure [German] [ACD/IUPAC Name]
Acide {4-[hydroxy(2-hydroxyéthyl)amino]-4-oxobutyl}phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [4-[hydroxy(2-hydroxyethyl)amino]-4-oxobutyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 529.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.6±6.0 kJ/mol
Flash Point: 274.1±32.9 °C
Index of Refraction: 1.551
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -3.23
ACD/LogD (pH 5.5): -5.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 82.7±3.0 dyne/cm
Molar Volume: 146.1±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) =  -2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  1e+006
       log Kow used: -2.60 (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 :   6.96E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.532E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.60  (KowWin est)
  Log Kaw used:  -22.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7981
   Biowin2 (Non-Linear Model)     :   0.7111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8572  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4446
   Biowin6 (MITI Non-Linear Model):   0.2931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0988
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 19.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  2.17E+007 
   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 =  30.6419 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.189 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    :  204.2
      Log Koc:  2.310 

 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: -2.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+021  hours   (5.283E+019 days)
    Half-Life from Model Lake : 1.383E+022  hours   (5.763E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.33e-013       8.38         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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