2,3,4-Trihydroxybutanal C4H8O4 structure

C4H8O4 structure
Molecular Formula C4H8O4
Average mass 120.104 Da
Density 1.4±0.1 g/cm3
Boiling Point 311.1±21.0 °C at 760 mmHg
Flash Point 156.2±18.6 °C
Molar Refractivity 25.3±0.3 cm3
Polarizability 10.0±0.5 10-24cm3
Surface Tension 68.7±3.0 dyne/cm
Molar Volume 85.2±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 311.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.0±6.0 kJ/mol
Flash Point: 156.2±18.6 °C
Index of Refraction: 1.506
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.13
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 78 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 85.2±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) = -1.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 275.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000201 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.52 (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:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.49E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.177E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.52 (KowWin est)
Log Kaw used: -5.992 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.472
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4512
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4360 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2594 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1977
Biowin6 (MITI Non-Linear Model): 0.9936
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0512
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): 0.0281 Pa (0.000211 mm Hg)
Log Koa (Koawin est ): 4.472
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000107 
Octanol/air (Koa) model: 7.28E-009 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00384 
Mackay model : 0.00846 
Octanol/air (Koa) model: 5.82E-007 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.0362 E-12 cm3/molecule-sec
Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.004 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00615 (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: -1.52 (estimated)
Volatilization from Water:
Henry LC: 2.49E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.577E+004 hours (1074 days)
Half-Life from Model Lake : 2.812E+005 hours (1.172E+004 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 0.419 4.01 1000 
Water 39.3 208 1000 
Soil 60.2 416 1000 
Sediment 0.068 1.87e+003 0 
Persistence Time: 288 hr

Click to predict properties on the Chemicalize site

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