Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,3aR,4S,5aS,10aS,10bS,10cS)-1-Isocyano-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene
C[C@H]1C[C@H]2CC(C=C3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)[N+]#[C-])(C)C
InChI=1S/C21H31N/c1-13-10-15-12-20(2,3)11-14-6-7-17-19(18(14)15)16(13)8-9-21(17,4)22-5/h11,13,15-19H,6-10,12H2,1-4H3/t13-,15-,16+,17-,18-,19+,21-/m0/s1
VAULULZYNQREQP-LKYYDDCCSA-N
CSID:421132, http://www.chemspider.com/Chemical-Structure.421132.html (accessed 02:42, Jul 4, 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) = 7.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.72 (Adapted Stein & Brown method) Melting Pt (deg C): 95.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00026 (Modified Grain method) Subcooled liquid VP: 0.00125 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): 0.004379 log Kow used: 7.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.324E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.57 (KowWin est) Log Kaw used: 1.129 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2381 Biowin2 (Non-Linear Model) : 0.0094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1175 (months ) Biowin4 (Primary Survey Model) : 3.1117 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1632 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7076 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): 0.167 Pa (0.00125 mm Hg) Log Koa (Koawin est ): 6.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E-005 Octanol/air (Koa) model: 6.78E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00065 Mackay model : 0.00144 Octanol/air (Koa) model: 5.42E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.0936 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.699E+005 Log Koc: 5.826 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 = 4.033 (BCF = 1.079e+004) log Kow used: 7.57 (estimated) Volatilization from Water: Henry LC: 0.329 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.763 hours Half-Life from Model Lake : 163.9 hours (6.827 days) Removal In Wastewater Treatment: Total removal: 94.83 percent Total biodegradation: 0.69 percent Total sludge adsorption: 88.50 percent Total to Air: 5.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0148 1.39 1000 Water 1.44 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.56e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight