Suberic acid C8H14O4 structure

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C8H14O4 structure
Molecular Formula C8H14O4
Average mass 174.194 Da
Density 1.2±0.1 g/cm3
Boiling Point 361.2±25.0 °C at 760 mmHg
Flash Point 186.5±19.7 °C
Molar Refractivity 42.2±0.3 cm3
Polarizability 16.7±0.5 10-24cm3
Surface Tension 47.8±3.0 dyne/cm
Molar Volume 149.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      143 °C TCI O0023
      141-144 °C Alfa Aesar
      140-144 °C Indofine
      [15-0800]
      ,
      [15-0800]
      142-144 °C Oxford University Chemical Safety Data (No longer updated) More details
      139-142 °C Merck Millipore 2919, 818800
      144 °C Jean-Claude Bradley Open Melting Point Dataset 14237, 19751
      143 °C Jean-Claude Bradley Open Melting Point Dataset 16120, 8427
      141-144 °C Alfa Aesar A13963
      142 °C Biosynth S-9000
      141-144 °C LabNetwork LN00176933
      140-144 °C Indofine
      [15-0800]
      ,
      [15-0800]
      ,
      [15-0800]
      144 °C FooDB FDB003340
    • Experimental Boiling Point:

      230 deg C / 15 mm (410.723 °C / 760 mmHg)
      Alfa Aesar
      230 °C Oxford University Chemical Safety Data (No longer updated) More details
      230 °C / 15 mm (410.723 °C / 760 mmHg)
      Alfa Aesar A13963
      100 °C / 279 mmHg (135.9011 °C / 760 mmHg)
      FooDB FDB003340
    • Experimental LogP:

      0.799 Vitas-M STK801855
    • Experimental Flash Point:

      203 °C Alfa Aesar
      203 °C Oxford University Chemical Safety Data (No longer updated) More details
      203 °C Alfa Aesar
      203 °F (95 °C)
      Alfa Aesar A13963
      203 °C LabNetwork LN00176933
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      143 °C TCI
      143 °C TCI O0023
  • Miscellaneous
    • Appearance:

      off-white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,reducing agents, bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A13963
      26-37-60 Alfa Aesar A13963
      36/37/38 Alfa Aesar A13963
      GHS07 Biosynth S-9000
      H302; H318 Biosynth S-9000
      H315-H319-H335 Alfa Aesar A13963
      IRRITANT Matrix Scientific 076139
      Irritant SynQuest 2121-1-23
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13963
      P305; P314; P338; P351 Biosynth S-9000
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A13963
      Warning Biosynth S-9000
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13963
  • Gas Chromatography
    • Retention Index (Kovats):

      1529 (estimated with error: 51) NIST Spectra mainlib_229789, replib_79333, replib_221042

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

Density: 1.2±0.1 g/cm3
Boiling Point: 361.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.7±6.0 kJ/mol
Flash Point: 186.5±19.7 °C
Index of Refraction: 1.476
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): -3.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 149.8±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) = 1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 336.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 119.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.05E-005 (Modified Grain method)
 MP (exp database): 144 deg C
 BP (exp database): 345.5 deg C
 VP (exp database): 2.88E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 4.33E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.35e+004
 log Kow used: 1.21 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.19e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4250.3 mg/L
 Wat Sol (Exper. database match) = 11900.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.68E-011 atm-m3/mole
 Group Method: 1.62E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.783E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.21 (KowWin est)
 Log Kaw used: -9.163 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.373
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8100
 Biowin2 (Non-Linear Model) : 0.8607
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5434 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3676 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8527
 Biowin6 (MITI Non-Linear Model): 0.9124
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3656
 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): 0.000577 Pa (4.33E-006 mm Hg)
 Log Koa (Koawin est ): 10.373
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0052 
 Octanol/air (Koa) model: 0.00579 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.158 
 Mackay model : 0.294 
 Octanol/air (Koa) model: 0.317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.4154 E-12 cm3/molecule-sec
 Half-Life = 1.271 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.252 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 73.06
 Log Koc: 1.864 

 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: 1.21 (estimated)

 Volatilization from Water:
 Henry LC: 1.62E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.77E+008 hours (1.988E+007 days)
 Half-Life from Model Lake : 5.204E+009 hours (2.168E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 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 5.48e-005 30.5 1000 
 Water 29.6 208 1000 
 Soil 70.3 416 1000 
 Sediment 0.0587 1.87e+003 0 
 Persistence Time: 408 hr




 

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