Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,2S)-1,2-Dihydro-1,2-naphthalenediol
c1ccc2c(c1)C=C[C@@H]([C@H]2O)O
InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1
QPUHWUSUBHNZCG-UWVGGRQHSA-N
CSID:102791, http://www.chemspider.com/Chemical-Structure.102791.html (accessed 20:24, Apr 26, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.14 (Adapted Stein & Brown method) Melting Pt (deg C): 84.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-005 (Modified Grain method) Subcooled liquid VP: 3.73E-005 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): 8121 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28321 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.654E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -6.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9878 Biowin2 (Non-Linear Model) : 0.9498 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1607 (weeks ) Biowin4 (Primary Survey Model) : 3.8726 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5998 Biowin6 (MITI Non-Linear Model): 0.6277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6454 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00497 Pa (3.73E-005 mm Hg) Log Koa (Koawin est ): 8.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000603 Octanol/air (Koa) model: 2.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0213 Mackay model : 0.046 Octanol/air (Koa) model: 0.002 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.7325 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.651 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.0337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.126 (BCF = 1.335) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 2.82E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.644E+005 hours (1.102E+004 days) Half-Life from Model Lake : 2.885E+006 hours (1.202E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0458 1.25 1000 Water 36.4 360 1000 Soil 63.5 720 1000 Sediment 0.0741 3.24e+003 0 Persistence Time: 517 hr
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