Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,4S)-3-Diazo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
C[C@@]12CC[C@@H](C1(C)C)C(=[N+]=[N-])C2=O
InChI=1S/C10H14N2O/c1-9(2)6-4-5-10(9,3)8(13)7(6)12-11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1
SXDZTOIWUJMSIH-LDWIPMOCSA-N
CSID:19993834, http://www.chemspider.com/Chemical-Structure.19993834.html (accessed 02:48, May 6, 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) = -2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.41 (Adapted Stein & Brown method) Melting Pt (deg C): 184.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-008 (Modified Grain method) Subcooled liquid VP: 8.99E-007 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): 1e+006 log Kow used: -2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.599E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.82 (KowWin est) Log Kaw used: -8.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3012 Biowin2 (Non-Linear Model) : 0.0312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3563 (weeks-months) Biowin4 (Primary Survey Model) : 3.2600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4757 Biowin6 (MITI Non-Linear Model): 0.4108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1013 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): 0.00012 Pa (8.99E-007 mm Hg) Log Koa (Koawin est ): 6.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.025 Octanol/air (Koa) model: 2.98E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.475 Mackay model : 0.667 Octanol/air (Koa) model: 2.38E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3253 E-12 cm3/molecule-sec Half-Life = 1.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.764 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.44 Log Koc: 1.511 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 = 0.500 (BCF = 3.162) log Kow used: -2.82 (estimated) Volatilization from Water: Henry LC: 3.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.57E+007 hours (1.071E+006 days) Half-Life from Model Lake : 2.804E+008 hours (1.168E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000952 27.5 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 972 hr
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