cis,endo-5-Norbornene-2,3-dicarboxylic acid C9H10O4 structure – Flashcards

Flashcard maker : Ken Ericksen

Molecular Formula C9H10O4
Average mass 182.173 Da
Density 1.5±0.1 g/cm3
Boiling Point 419.8±45.0 °C at 760 mmHg
Flash Point 221.8±25.2 °C
Molar Refractivity 42.2±0.3 cm3
Polarizability 16.7±0.5 10-24cm3
Surface Tension 69.6±3.0 dyne/cm
Molar Volume 123.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      175 °C (Decomposes, Literature) LabNetwork LN00224227
    • Experimental Boiling Point:

      175 °C LabNetwork LN00224227
    • Experimental LogP:

      0.351 Vitas-M STK279216
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      175-177 °C Enamine EN300-16714
  • Miscellaneous
    • Safety:

      TBC SynQuest 2421-1-11
  • Gas Chromatography
    • Retention Index (Kovats):

      1559 (estimated with error: 51) NIST Spectra mainlib_235822, mainlib_187163

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

Density: 1.5±0.1 g/cm3
Boiling Point: 419.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±6.0 kJ/mol
Flash Point: 221.8±25.2 °C
Index of Refraction: 1.601
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): -3.77
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: 69.6±3.0 dyne/cm
Molar Volume: 123.0±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) = 0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 348.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): 124.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.48E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000145 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): 3.902e+004
 log Kow used: 0.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4964.3 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 : 3.81E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.092E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.63 (KowWin est)
 Log Kaw used: -9.808 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.438
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8062
 Biowin2 (Non-Linear Model) : 0.8466
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5258 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3560 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6144
 Biowin6 (MITI Non-Linear Model): 0.3343
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1004
 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): 0.0193 Pa (0.000145 mm Hg)
 Log Koa (Koawin est ): 10.438
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000155 
 Octanol/air (Koa) model: 0.00673 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00557 
 Mackay model : 0.0123 
 Octanol/air (Koa) model: 0.35 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 63.2408 E-12 cm3/molecule-sec
 Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.030 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 132
 Log Koc: 2.121 

 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: 0.63 (estimated)

 Volatilization from Water:
 Henry LC: 3.81E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.074E+008 hours (8.642E+006 days)
 Half-Life from Model Lake : 2.263E+009 hours (9.428E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.000133 1.03 1000 
 Water 32.8 208 1000 
 Soil 67.1 416 1000 
 Sediment 0.059 1.87e+003 0 
 Persistence Time: 394 hr




 

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