Glycerol 3-phosphate C3H9O6P structure

C3H9O6P structure
Molecular Formula C3H9O6P
Average mass 172.074 Da
Density 1.7±0.1 g/cm3
Boiling Point 485.5±55.0 °C at 760 mmHg
Flash Point 247.4±31.5 °C
Molar Refractivity 30.7±0.3 cm3
Polarizability 12.2±0.5 10-24cm3
Surface Tension 93.3±3.0 dyne/cm
Molar Volume 99.0±3.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 485.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.5±6.0 kJ/mol
Flash Point: 247.4±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.84
ACD/LogD (pH 5.5): -6.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 93.3±3.0 dyne/cm
Molar Volume: 99.0±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) = -1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 379.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 83.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.44E-007 (Modified Grain method)
 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: -1.93 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
 Exper. Ref: MERCK INDEX (1996); readily soluble

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: MERCK INDEX (1996); readily soluble

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.73E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.260E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.93 (KowWin est)
 Log Kaw used: -15.630 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.700
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9831
 Biowin2 (Non-Linear Model) : 0.9427
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1388 (weeks )
 Biowin4 (Primary Survey Model) : 3.8584 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5707
 Biowin6 (MITI Non-Linear Model): 0.5807
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9877
 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): 1.92E-005 Pa (1.44E-007 mm Hg)
 Log Koa (Koawin est ): 13.700
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.156 
 Octanol/air (Koa) model: 12.3 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.849 
 Mackay model : 0.926 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.4043 E-12 cm3/molecule-sec
 Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.342 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.68
 Log Koc: 1.294 

 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: -1.93 (estimated)

 Volatilization from Water:
 Henry LC: 5.73E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.34E+014 hours (5.585E+012 days)
 Half-Life from Model Lake : 1.462E+015 hours (6.093E+013 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 3.59e-010 6.68 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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