1-PROPANEPHOSPHONIC ACID CYCLIC ANHYDRIDE C9H21O6P3 structure

C9H21O6P3 structure
Molecular Formula C9H21O6P3
Average mass 318.181 Da
Density 1.2±0.1 g/cm3
Boiling Point 353.0±25.0 °C at 760 mmHg
Flash Point 181.0±43.5 °C
Molar Refractivity 67.1±0.4 cm3
Polarizability 26.6±0.5 10-24cm3
Surface Tension 38.5±5.0 dyne/cm
Molar Volume 255.3±5.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 353.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 181.0±43.5 °C
Index of Refraction: 1.439
Molar Refractivity: 67.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 108 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 255.3±5.0 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) = 0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 407.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 87.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.4E-006 (Modified Grain method)
 Subcooled liquid VP: 5.54E-006 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): 3693
 log Kow used: 0.49 (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:
 Esters
 Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.07E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.587E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.49 (KowWin est)
 Log Kaw used: -7.779 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.269
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5961
 Biowin2 (Non-Linear Model) : 0.1810
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4960 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3887 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0633
 Biowin6 (MITI Non-Linear Model): 0.0176
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7533
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000739 Pa (5.54E-006 mm Hg)
 Log Koa (Koawin est ): 8.269
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00406 
 Octanol/air (Koa) model: 4.56E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.128 
 Mackay model : 0.245 
 Octanol/air (Koa) model: 0.00364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.3948 E-12 cm3/molecule-sec
 Half-Life = 1.446 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.357 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2190
 Log Koc: 3.340 

 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: 0.49 (estimated)

 Volatilization from Water:
 Henry LC: 4.07E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.566E+006 hours (1.069E+005 days)
 Half-Life from Model Lake : 2.799E+007 hours (1.166E+006 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 0.0064 34.7 1000 
 Water 44.5 900 1000 
 Soil 55.4 1.8e+003 1000 
 Sediment 0.0879 8.1e+003 0 
 Persistence Time: 998 hr




 

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