Try beta.chemspider
- 8 of 8 defined stereocentres
1,3-Bis[(1S,2S,4aR,8aS)-2-isopropyl-4a-methyl-8-methylenedecahydro-1-naphthalenyl]urea
O=C(N[C@H]2[C@H](C(C)C)CC[C@@]1(C)CCC/C(=C)[C@@H]12)N[C@@H]4[C@H]3C(=C)\CCC[C@@]3(CC[C@H]4C(C)C)C
InChI=1S/C31H52N2O/c1-19(2)23-13-17-30(7)15-9-11-21(5)25(30)27(23)32-29(34)33-28-24(20(3)4)14-18-31(8)16-10-12-22(6)26(28)31/h19-20,23-28H,5-6,9-18H2,1-4,7-8H3,(H2,32,33,34)/t23-,24-,25+,26+,27-,28-,30+,31+/m0/s1
GLGGFIQLLRHAHL-TUNVIMSOSA-N
CSID:9469312, http://www.chemspider.com/Chemical-Structure.9469312.html (accessed 02:37, 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) = 10.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.23 (Adapted Stein & Brown method) Melting Pt (deg C): 226.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-011 (Modified Grain method) Subcooled liquid VP: 4.96E-009 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): 1.679e-006 log Kow used: 10.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9218e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.264E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.34 (KowWin est) Log Kaw used: -5.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1565 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7390 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8645 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3494 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8990 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): 6.61E-007 Pa (4.96E-009 mm Hg) Log Koa (Koawin est ): 15.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.54 Octanol/air (Koa) model: 918 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.3355 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.796 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.518E+006 Log Koc: 6.546 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: 10.34 (estimated) Volatilization from Water: Henry LC: 1.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8867 hours (369.4 days) Half-Life from Model Lake : 9.691E+004 hours (4038 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00573 1.4 1000 Water 0.739 4.32e+003 1000 Soil 40.2 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.09e+004 hr
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