ChemSpider 2D Image | phosphinic acid, P-[(2,6-dihydroxy-4-pyrimidinyl)methyl]-P-(hydroxymethyl)- | C6H9N2O5P

phosphinic acid, P-[(2,6-dihydroxy-4-pyrimidinyl)methyl]-P-(hydroxymethyl)-

  • Molecular FormulaC6H9N2O5P
  • Average mass220.120 Da
  • Monoisotopic mass220.024902 Da
  • ChemSpider ID21370567

More details:






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

[(2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl](hydroxymethyl)phosphinic acid [ACD/IUPAC Name]
[(2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl](hydroxymethyl)phosphinsäure [German] [ACD/IUPAC Name]
Acide [(2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinyl)méthyl](hydroxyméthyl)phosphinique [French] [ACD/IUPAC Name]
Phosphinic acid, P-(hydroxymethyl)-P-[(1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinyl)methyl]- [ACD/Index Name]
phosphinic acid, P-[(2,6-dihydroxy-4-pyrimidinyl)methyl]-P-(hydroxymethyl)-
(2,4-dioxo-1H-pyrimidin-6-yl)methyl-(hydroxymethyl)phosphinic acid
(2,6-Dihydroxy-pyrimidin-4-ylmethyl)-hydroxymethyl-phosphinic acid
[(2,6-dihydroxypyrimidin-4-yl)methyl](hydroxymethyl)phosphinic acid
951932-42-6 [RN]
AKOS005574676
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 847.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.0±3.0 kJ/mol
Flash Point: 466.1±37.1 °C
Index of Refraction: 1.654
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -4.03
ACD/LogD (pH 5.5): -7.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 114.3±3.0 dyne/cm
Molar Volume: 124.7±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) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 6.11E-009 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: -1.90 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.605E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -22.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0331
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9855  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3488
   Biowin6 (MITI Non-Linear Model):   0.1942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0535
 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):  8.15E-007 Pa (6.11E-009 mm Hg)
  Log Koa (Koawin est  ): 20.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68 
       Octanol/air (Koa) model:  2.24E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.7290 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (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: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.57E+021  hours   (1.071E+020 days)
    Half-Life from Model Lake : 2.804E+022  hours   (1.168E+021 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       1.13e-015       1.49         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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