Try beta.chemspider
Tetrakis(3-methyl-2-buten-1-yl) diphosphate
C\C(C)=C\COP(=O)(OC\C=C(/C)C)OP(=O)(OC\C=C(/C)C)OC\C=C(/C)C
InChI=1S/C20H36O7P2/c1-17(2)9-13-23-28(21,24-14-10-18(3)4)27-29(22,25-15-11-19(5)6)26-16-12-20(7)8/h9-12H,13-16H2,1-8H3
IOKQNRJOIVNKDJ-UHFFFAOYSA-N
CSID:10644738, http://www.chemspider.com/Chemical-Structure.10644738.html (accessed 22:15, Aug 2, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-008 (Modified Grain method) Subcooled liquid VP: 8.76E-008 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): 0.01976 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 164.36 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 : 7.79E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.179E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -6.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1610 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5112 (weeks-months) Biowin4 (Primary Survey Model) : 4.1285 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0928 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0634 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): 1.17E-005 Pa (8.76E-008 mm Hg) Log Koa (Koawin est ): 12.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 0.395 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 425.2760 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.109 Min Ozone Reaction: OVERALL Ozone Rate Constant = 172.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.594 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.087E+006 Log Koc: 6.036 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 = 2.915 (BCF = 822.5) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 7.79E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.595E+005 hours (6647 days) Half-Life from Model Lake : 1.74E+006 hours (7.251E+004 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.00282 0.126 1000 Water 5.69 900 1000 Soil 41.1 1.8e+003 1000 Sediment 53.3 8.1e+003 0 Persistence Time: 2.13e+003 hr
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