ChemSpider 2D Image | 5-{3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}-2,4,4-pyrrolidinetricarboxylic acid | C14H17N2O11P

5-{3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}-2,4,4-pyrrolidinetricarboxylic acid

  • Molecular FormulaC14H17N2O11P
  • Average mass420.265 Da
  • Monoisotopic mass420.057007 Da
  • ChemSpider ID169493

More details:

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

2,4,4-Pyrrolidinetricarboxylic acid, 5-[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]- [ACD/Index Name]
5-{3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}-2,4,4-pyrrolidinetricarboxylic acid [ACD/IUPAC Name]
5-{3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}-2,4,4-pyrrolidintricarbonsäure [German] [ACD/IUPAC Name]
Acide 5-{3-hydroxy-2-méthyl-5-[(phosphonooxy)méthyl]-4-pyridinyl}-2,4,4-pyrrolidinetricarboxylique [French] [ACD/IUPAC Name]
126706-33-0 [RN]
148750-86-1 [RN]
4-Carboxy-5-(pyridyloxy-5'-phosphate)proline
4-CARBOXY-5-(PYRIDYLOXY-5'-PHOSPHONATE)PROLINE
5-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}PYRROLIDINE-2,4,4-TRICARBOXYLIC ACID
CPPP

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

Density: 1.8±0.1 g/cm3
Boiling Point: 758.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 412.8±35.7 °C
Index of Refraction: 1.655
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.81
ACD/LogD (pH 5.5): -7.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 234 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 108.4±3.0 dyne/cm
Molar Volume: 233.9±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) =  -4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  2.553e+005
       log Kow used: -4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75937 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-038  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.224E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.82  (KowWin est)
  Log Kaw used:  -35.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7513
   Biowin2 (Non-Linear Model)     :   0.1424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9439  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2404  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1534
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4392
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 30.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  1.94E+018 
   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 = 133.2034 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  359.7
      Log Koc:  2.556 

 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: -4.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-038 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+034  hours   (1.066E+033 days)
    Half-Life from Model Lake : 2.792E+035  hours   (1.163E+034 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       8.87e-027       1.93         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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