Dihydroxymaleic acid C4H4O6 structure

Flashcard maker : Gracie Stone

C4H4O6 structure
Molecular Formula C4H4O6
Average mass 148.071 Da
Density 2.1┬▒0.1 g/cm3
Boiling Point 387.3┬▒42.0 °C at 760 mmHg
Flash Point 202.2┬▒24.4 °C
Molar Refractivity 26.5┬▒0.3 cm3
Polarizability 10.5┬▒0.5 10-24cm3
Surface Tension 140.3┬▒3.0 dyne/cm
Molar Volume 72.0┬▒3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 2.1┬▒0.1 g/cm3
Boiling Point: 387.3┬▒42.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.6┬▒6.0 kJ/mol
Flash Point: 202.2┬▒24.4 °C
Index of Refraction: 1.658
Molar Refractivity: 26.5┬▒0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -4.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 10.5┬▒0.5 10-24cm3
Surface Tension: 140.3┬▒3.0 dyne/cm
Molar Volume: 72.0┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 391.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 146.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.58E-009 (Modified Grain method)
 MP (exp database): 155 dec deg C
 Subcooled liquid VP: 1.4E-007 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): 7.425e+005
 log Kow used: -0.69 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2960 mg/L (12 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.1664e+005 mg/L
 Wat Sol (Exper. database match) = 2960.00
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.07E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.727E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.69 (KowWin est)
 Log Kaw used: -7.072 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.382
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1399
 Biowin2 (Non-Linear Model) : 0.9882
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.9211 (days )
 Biowin4 (Primary Survey Model) : 4.6641 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9562
 Biowin6 (MITI Non-Linear Model): 0.9261
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.4752
 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): 1.87E-005 Pa (1.4E-007 mm Hg)
 Log Koa (Koawin est ): 6.382
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.161 
 Octanol/air (Koa) model: 5.92E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.853 
 Mackay model : 0.928 
 Octanol/air (Koa) model: 4.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.7950 E-12 cm3/molecule-sec
 Half-Life = 0.723 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.675 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.89 (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: -0.69 (estimated)

 Volatilization from Water:
 Henry LC: 2.07E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.442E+005 hours (1.434E+004 days)
 Half-Life from Model Lake : 3.755E+006 hours (1.564E+005 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 1.46 15.6 1000 
 Water 28.2 55.9 1000 
 Soil 70.3 112 1000 
 Sediment 0.0362 503 0 
 Persistence Time: 112 hr




 

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