Try beta.chemspider
- 2 of 2 defined stereocentres
{[(4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl]bis(methylene)}bis(diphenylphosphine)
CC1(O[C@H]([C@@H](O1)CP(c2ccccc2)c3ccccc3)CP(c4ccccc4)c5ccccc5)C
InChI=1S/C31H32O2P2/c1-31(2)32-29(23-34(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33-31)24-35(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,23-24H2,1-2H3/t29-,30-/m0/s1
VCHDBLPQYJAQSQ-KYJUHHDHSA-N
CSID:350240, http://www.chemspider.com/Chemical-Structure.350240.html (accessed 15:30, Apr 24, 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) = 8.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.68 (Adapted Stein & Brown method) Melting Pt (deg C): 250.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.33E-013 (Modified Grain method) Subcooled liquid VP: 2.35E-010 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): 9.815e-005 log Kow used: 8.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1173e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.567E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.05 (KowWin est) Log Kaw used: -12.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1439 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9560 (months ) Biowin4 (Primary Survey Model) : 2.9751 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4116 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0768 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): 3.13E-008 Pa (2.35E-010 mm Hg) Log Koa (Koawin est ): 20.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 95.7 Octanol/air (Koa) model: 6.76E+007 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 = 33.9657 E-12 cm3/molecule-sec Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.779 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.518E+007 Log Koc: 7.181 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 = 3.375 (BCF = 2372) log Kow used: 8.05 (estimated) Volatilization from Water: Henry LC: 9.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.311E+011 hours (5.463E+009 days) Half-Life from Model Lake : 1.43E+012 hours (5.96E+010 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.000139 7.56 1000 Water 1.16 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 6.23e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight