Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
{(E)-2-[(1R,2S,7S,8R,9S)-3,3,7-Trimethyltricyclo[5.4.0.0~2,9~]undec-8-yl]vinyl}phosphonic acid
C[C@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2/C=C/P(=O)(O)O)(C)C
InChI=1S/C16H27O3P/c1-15(2)8-4-9-16(3)12(7-10-20(17,18)19)11-5-6-13(16)14(11)15/h7,10-14H,4-6,8-9H2,1-3H3,(H2,17,18,19)/b10-7+/t11-,12+,13-,14+,16-/m1/s1
WTPUEHSGSTZFDV-QYVITCMXSA-N
CSID:17625201, http://www.chemspider.com/Chemical-Structure.17625201.html (accessed 08:07, Jun 1, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.56 (Adapted Stein & Brown method) Melting Pt (deg C): 85.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-009 (Modified Grain method) Subcooled liquid VP: 8.37E-009 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): 3.051 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.056 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.831E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -8.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2376 Biowin2 (Non-Linear Model) : 0.0092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1156 (months ) Biowin4 (Primary Survey Model) : 3.1104 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1218 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6604 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): 1.12E-006 Pa (8.37E-009 mm Hg) Log Koa (Koawin est ): 12.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69 Octanol/air (Koa) model: 0.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.5442 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 77.1442 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.664 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6186 Log Koc: 3.791 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 = 2.559 (BCF = 362) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.36E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.436E+006 hours (3.098E+005 days) Half-Life from Model Lake : 8.112E+007 hours (3.38E+006 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.0344 3.43 1000 Water 9.94 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 5.2 1.3e+004 0 Persistence Time: 2.34e+003 hr
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