Schradan C8H24N4O3P2 structure

C8H24N4O3P2 structure
Molecular Formula C8H24N4O3P2
Average mass 286.249 Da
Density 1.2±0.1 g/cm3
Boiling Point 319.6±25.0 °C at 760 mmHg
Flash Point 147.1±23.2 °C
Molar Refractivity 69.5±0.3 cm3
Polarizability 27.5±0.5 10-24cm3
Surface Tension 40.7±3.0 dyne/cm
Molar Volume 244.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1816.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 152169; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1748.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 152169; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      1769.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 152169; Active phase: DC-200; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Watts, R.R.; Storherr, R.W., Gas chromatography of organophosphorus pesticides: Retention times and response data on three columns, J. Ass. Offic. Anal. Chem, 52(3), 1969, 513-521.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 319.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 147.1±23.2 °C
Index of Refraction: 1.481
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -3.77
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.79
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.79
Polar Surface Area: 76 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 244.3±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) = -1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 352.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 83.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000112 (Modified Grain method)
 MP (exp database): 17 deg C
 BP (exp database): 154 @ 2 mm Hg deg C
 VP (exp database): 1.00E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.069e+005
 log Kow used: -1.01 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 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) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.31E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.946E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.01 (KowWin est)
 Log Kaw used: -14.588 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.578
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6113
 Biowin2 (Non-Linear Model) : 0.2581
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5666 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4347 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1362
 Biowin6 (MITI Non-Linear Model): 0.0037
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1995
 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): 0.133 Pa (0.001 mm Hg)
 Log Koa (Koawin est ): 13.578
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.25E-005 
 Octanol/air (Koa) model: 9.29 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000812 
 Mackay model : 0.0018 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 120.1184 E-12 cm3/molecule-sec
 Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.069 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0013 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 799.9
 Log Koc: 2.903 

 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: -1.01 (estimated)

 Volatilization from Water:
 Henry LC: 6.31E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.57E+013 hours (6.541E+011 days)
 Half-Life from Model Lake : 1.713E+014 hours (7.136E+012 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 8.86e-010 2.14 1000 
 Water 46.4 900 1000 
 Soil 53.5 1.8e+003 1000 
 Sediment 0.0891 8.1e+003 0 
 Persistence Time: 973 hr




 

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