You have reached the page for a ChemSpider record that has been deprecated.
This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.
- 1 of 2 defined stereocentres
(1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one
C[C@@]12CCC(C1(C)C)CC2=O
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m0/s1
DSSYKIVIOFKYAU-MHPPCMCBSA-N
Date of deprecation: 13:52, Feb 3, 2015 Reason for deprecation: Deprecate record: can't have stereochemistry only defined on one side of bridge
If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.
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) = 3.04 Log Kow (Exper. database match) = 2.38 Exper. Ref: Daylight (1999) Log Kow (Exper. database match) = 2.74 Exper. Ref: Griffin,S et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.89 (Adapted Stein & Brown method) Melting Pt (deg C): 28.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0107 (Modified Grain method) MP (exp database): 176 deg C BP (exp database): 204 deg C VP (exp database): 7.20E-02 mm Hg at 25 deg C Subcooled liquid VP: 2.24 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 339.1 log Kow used: 2.74 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1600 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 100 mg/L (25 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 706.1 mg/L Wat Sol (Exper. database match) = 1600.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 100.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-005 atm-m3/mole Group Method: Incomplete Exper Database: 8.10E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.321E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (exp database) Log Kaw used: -2.480 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3140 Biowin2 (Non-Linear Model) : 0.0451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4160 (weeks-months) Biowin4 (Primary Survey Model) : 3.2990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5851 Biowin6 (MITI Non-Linear Model): 0.5988 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7836 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): 299 Pa (2.24 mm Hg) Log Koa (Koawin est ): 5.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E-008 Octanol/air (Koa) model: 4.07E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.63E-007 Mackay model : 8.04E-007 Octanol/air (Koa) model: 3.26E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8767 E-12 cm3/molecule-sec Half-Life = 1.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.995 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.83E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106 Log Koc: 2.025 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 = 1.410 (BCF = 25.69) log Kow used: 2.74 (expkow database) Volatilization from Water: Henry LC: 8.1E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 10.18 hours Half-Life from Model Lake : 214.5 hours (8.937 days) Removal In Wastewater Treatment: Total removal: 7.85 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 percent Total to Air: 3.96 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.52 26 1000 Water 18.2 900 1000 Soil 80 1.8e+003 1000 Sediment 0.238 8.1e+003 0 Persistence Time: 843 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight