Try beta.chemspider
- 1 of 1 defined stereocentres
[(1R)-3-Isopropylidene-2,2-dimethylcyclobutyl]methyl trihydrogen diphosphate
CC(=C1C[C@H](C1(C)C)COP(=O)(O)OP(=O)(O)O)C
InChI=1S/C10H20O7P2/c1-7(2)9-5-8(10(9,3)4)6-16-19(14,15)17-18(11,12)13/h8H,5-6H2,1-4H3,(H,14,15)(H2,11,12,13)/t8-/m0/s1
JGZJFNJXNJEEDT-QMMMGPOBSA-N
CSID:17230716, http://www.chemspider.com/Chemical-Structure.17230716.html (accessed 22:51, Apr 23, 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) = 2.34 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-011 (Modified Grain method) Subcooled liquid VP: 8.76E-011 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): 102.2 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89930 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.333E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -15.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4140 Biowin2 (Non-Linear Model) : 0.0401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2927 (weeks-months) Biowin4 (Primary Survey Model) : 3.2410 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0718 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1290 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-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 17.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 8.65E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.9099 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.944 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2321 Log Koc: 3.366 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 = 0.320 (BCF = 2.089) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 1.52E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.828E+013 hours (2.845E+012 days) Half-Life from Model Lake : 7.448E+014 hours (3.104E+013 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 1.29e-006 0.439 1000 Water 17.8 900 1000 Soil 82.1 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 1.58e+003 hr
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