Malonate dianion C3H2O4 structure

C3H2O4 structure
Molecular Formula C3H2O4
Average mass 102.047 Da
Density
Boiling Point 386.8±25.0 °C at 760 mmHg
Flash Point 201.9±19.7 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point: 386.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.8±6.0 kJ/mol
Flash Point: 201.9±19.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -3.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -1.25
 Log Kow (Exper. database match) = -0.81
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 264.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 73.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00101 (Modified Grain method)
 MP (exp database): 135 dec deg C
 VP (exp database): 1.50E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0184 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): 1e+006
 log Kow used: -0.81 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7.63e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 763000.00
 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 : 4.07E-012 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.69E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.383E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.81 (exp database)
 Log Kaw used: -7.959 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.149
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8434
 Biowin2 (Non-Linear Model) : 0.9436
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.6984 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.4687 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8143
 Biowin6 (MITI Non-Linear Model): 0.9020
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2356
 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): 2.45 Pa (0.0184 mm Hg)
 Log Koa (Koawin est ): 7.149
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.22E-006 
 Octanol/air (Koa) model: 3.46E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.42E-005 
 Mackay model : 9.78E-005 
 Octanol/air (Koa) model: 0.000277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.5654 E-12 cm3/molecule-sec
 Half-Life = 6.833 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 81.994 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.1E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.423
 Log Koc: 0.534 

 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: -0.81 (expkow database)

 Volatilization from Water:
 Henry LC: 2.69E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.22E+006 hours (9.251E+004 days)
 Half-Life from Model Lake : 2.422E+007 hours (1.009E+006 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 0.00947 164 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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