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Medronic Acid CH6O6P2 structure

Flashcard maker : Paulina Ratliff

CH6O6P2 structure
Molecular Formula CH6O6P2
Average mass 176.002 Da
Density 2.1±0.1 g/cm3
Boiling Point 583.2±60.0 °C at 760 mmHg
Flash Point 306.5±32.9 °C
Molar Refractivity 26.6±0.3 cm3
Polarizability 10.5±0.5 10-24cm3
Surface Tension 133.0±3.0 dyne/cm
Molar Volume 83.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      197-204 °C SynQuest
      204 °C TCI M0843
      202-204 °C Alfa Aesar
      198-204 °C Merck Millipore 4026, 841124
      199.5 °C Jean-Claude Bradley Open Melting Point Dataset 18356
      203 °C Jean-Claude Bradley Open Melting Point Dataset 7720
      202-204 °C Alfa Aesar 30279, A14803
      197-204 °C SynQuest 62735, 6177-1-X1
      186-188 °C LabNetwork LN01286841
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      204 °C TCI
      204 °C TCI M0843
  • Miscellaneous
    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar 30279, A14803
      34 Alfa Aesar 30279, A14803
      8 Alfa Aesar 30279, A14803
      Corrosive/Harmful/Light Sensitive/Store at -20??C SynQuest 62735
      Corrosive/Harmful/Light Sensitive/Store at -20°C SynQuest 6177-1-X1, 62735
      Danger Alfa Aesar 30279, A14803
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar 30279, A14803
      H314 Alfa Aesar 30279, A14803
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar 30279, A14803

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

Density: 2.1±0.1 g/cm3
Boiling Point: 583.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 95.2±6.0 kJ/mol
Flash Point: 306.5±32.9 °C
Index of Refraction: 1.550
Molar Refractivity: 26.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -4.11
ACD/LogD (pH 5.5): -8.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 133.0±3.0 dyne/cm
Molar Volume: 83.4±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) = -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 422.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 84.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.14E-011 (Modified Grain method)
 MP (exp database): 199.5 deg C
 Subcooled liquid VP: 6.33E-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): 1.335e+005
 log Kow used: -0.43 (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 : 2.02E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.585E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.43 (KowWin est)
 Log Kaw used: -19.083 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.653
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6638
 Biowin2 (Non-Linear Model) : 0.6247
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8102 (weeks )
 Biowin4 (Primary Survey Model) : 3.5938 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2379
 Biowin6 (MITI Non-Linear Model): 0.1066
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8621
 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): 8.44E-007 Pa (6.33E-009 mm Hg)
 Log Koa (Koawin est ): 18.653
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.55 
 Octanol/air (Koa) model: 1.1E+006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.992 
 Mackay model : 0.996 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.4940 E-12 cm3/molecule-sec
 Half-Life = 7.159 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 85.912 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.883
 Log Koc: 0.897 

 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: -0.43 (estimated)

 Volatilization from Water:
 Henry LC: 2.02E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.845E+017 hours (1.602E+016 days)
 Half-Life from Model Lake : 4.195E+018 hours (1.748E+017 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 1.2e-010 172 1000 
 Water 38.8 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0712 3.24e+003 0 
 Persistence Time: 580 hr


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