2,2-Bis(hydroxymethyl)propionic acid C5H10O4 structure – Flashcards

Flashcard maker : Trina Garrison

Molecular Formula C5H10O4
Average mass 134.130 Da
Density 1.3±0.1 g/cm3
Boiling Point 366.7±32.0 °C at 760 mmHg
Flash Point 189.7±21.6 °C
Molar Refractivity 29.8±0.3 cm3
Polarizability 11.8±0.5 10-24cm3
Surface Tension 60.9±3.0 dyne/cm
Molar Volume 100.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      189-191 °C SynQuest
      185 °C TCI B1192
      182-186 °C Merck Millipore 2239, 814996
      189 °C Jean-Claude Bradley Open Melting Point Dataset 1117
      190 °C Jean-Claude Bradley Open Melting Point Dataset 24047
      187-191 °C Alfa Aesar L14014
      189-191 °C SynQuest 52269, 2129-1-22
      187-191 °C Oakwood
      190 °C Biosynth Q-200158
      187-191 °C LabNetwork LN00142406
    • Experimental Boiling Point:

      219 °C Biosynth J-660014, J-660058
    • Experimental LogP:

      -1.898 Vitas-M STL146614
    • Experimental Flash Point:

      150 °C Biosynth Q-200158
      150 °C LabNetwork LN00142406
    • Experimental Gravity:

      150 g/mL Biosynth Q-200158
      95.6 g/mL Biosynth J-660014, J-660058
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      185 °C TCI
      185 °C TCI B1192
  • Miscellaneous
    • Appearance:

      White powder Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      26-37 Alfa Aesar L14014
      26-37-60 Alfa Aesar L14014
      36/37/38 Alfa Aesar L14014
      36/37/38 Novochemy
      GHS07 Biosynth Q-200158
      GHS07; GHS09 Novochemy
      H304; H403 Novochemy
      H315; H319; H335 Biosynth Q-200158
      H315-H319-H335 Alfa Aesar L14014
      IRRITANT Alfa Aesar L14014
      Irritant SynQuest 2129-1-22, 52269
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200158
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L14014
      R22 Novochemy
      R36/37/38 SynQuest 2129-1-22, 52269
      S26 SynQuest 2129-1-22, 52269
      Warning Alfa Aesar L14014
      Warning Biosynth Q-200158
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1276 (estimated with error: 89) NIST Spectra mainlib_235948, replib_160016

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

Density: 1.3±0.1 g/cm3
Boiling Point: 366.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.0±6.0 kJ/mol
Flash Point: 189.7±21.6 °C
Index of Refraction: 1.504
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.90
ACD/LogD (pH 5.5): -2.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 100.8±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) = -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 301.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 86.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.24E-006 (Modified Grain method)
 MP (exp database): 190 deg C
 Subcooled liquid VP: 6.65E-005 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: -1.07 (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 : 1.71E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.188E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.07 (KowWin est)
 Log Kaw used: -10.155 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.085
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8899
 Biowin2 (Non-Linear Model) : 0.9055
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3752 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1452 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9834
 Biowin6 (MITI Non-Linear Model): 0.9558
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9266
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00887 Pa (6.65E-005 mm Hg)
 Log Koa (Koawin est ): 9.085
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000338 
 Octanol/air (Koa) model: 0.000299 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0121 
 Mackay model : 0.0264 
 Octanol/air (Koa) model: 0.0233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.0090 E-12 cm3/molecule-sec
 Half-Life = 1.187 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.247 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -1.07 (estimated)

 Volatilization from Water:
 Henry LC: 1.71E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.965E+008 hours (1.652E+007 days)
 Half-Life from Model Lake : 4.326E+009 hours (1.802E+008 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 7.11e-005 28.5 1000 
 Water 34.4 208 1000 
 Soil 65.5 416 1000 
 Sediment 0.0596 1.87e+003 0 
 Persistence Time: 387 hr


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