- 10 of 10 defined stereocentres
(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,8-Diisocyano-1,2,5,8-tetramethylhexadecahydropyrene
C[C@H]1C[C@H]2C[C@H]([C@@]([C@@H]3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)[N+]#[C-])(C)[N+]#[C-])C
InChI=1S/C22H32N2/c1-13-11-15-12-14(2)22(4,24-6)18-8-7-17-20(19(15)18)16(13)9-10-21(17,3)23-5/h13-20H,7-12H2,1-4H3/t13-,14+,15-,16+,17-,18-,19+,20+,21-,22+/m0/s1
XLVAONKBFLGZSE-OXEUSEQRSA-N
CSID:168423, http://www.chemspider.com/Chemical-Structure.168423.html (accessed 14:33, Mar 28, 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) = 7.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.48 (Adapted Stein & Brown method) Melting Pt (deg C): 90.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00042 (Modified Grain method) Subcooled liquid VP: 0.00181 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): 0.002722 log Kow used: 7.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.588E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.62 (KowWin est) Log Kaw used: 0.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2252 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0578 (months ) Biowin4 (Primary Survey Model) : 3.0727 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1015 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5551 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): 0.241 Pa (0.00181 mm Hg) Log Koa (Koawin est ): 6.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-005 Octanol/air (Koa) model: 1.51E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000449 Mackay model : 0.000993 Octanol/air (Koa) model: 0.000121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.6780 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.499 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000721 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.159E+006 Log Koc: 6.064 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 = 3.957 (BCF = 9052) log Kow used: 7.62 (estimated) Volatilization from Water: Henry LC: 0.166 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.845 hours Half-Life from Model Lake : 171.2 hours (7.132 days) Removal In Wastewater Treatment: Total removal: 94.40 percent Total biodegradation: 0.74 percent Total sludge adsorption: 90.92 percent Total to Air: 2.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0683 7 1000 Water 1.43 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.58e+003 hr
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