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1 hit(s) found in 0.10 seconds
Search term: OWKHJRBCPBBUGG-UHFFFAOYAM
Found by InChIKey (full match)
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ChemSpider ID: |
12030
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Empirical Formula: |
C15H10O6
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Molecular Weight: |
286.2363
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Nominal Mass: |
286
Da
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Average Mass: |
286.2363
Da
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Monoisotopic Mass: |
286.047738
Da
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Systematic Name: |
1,2,3,8-tetrahydroxy-6-methyl-anthracene-9,10-dione
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SMILES: |
Cc3cc2C(=O)c1cc(O)c(O)c(O)c1C(=O)c2c(O)c3
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InChI: |
InChI=1/C15H10O6/c1-5-2-6-10(8(16)3-5)14(20)11-7(12(6)18)4-9(17)13(19)15(11)21/h2-4,16-17,19,21H,1H3
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InChIKey: |
OWKHJRBCPBBUGG-UHFFFAOYAM
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Std. InChI: |
InChI=1S/C15H10O6/c1-5-2-6-10(8(16)3-5)14(20)11-7(12(6)18)4-9(17)13(19)15(11)21/h2-4,16-17,19,21H,1H3
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Std. InChIKey: |
OWKHJRBCPBBUGG-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
10228-40-7
[RN]
2-Hydroxyemodin
4-08-00-03689 (Beilstein Handbook Reference)
[Beilstein]
641-90-7
[RN]
6-Methyl-1,2,3,8-tetrahydroxyanthraquinone
7-hydroxyemodin
9,10-Anthracenedione, 1,2,6,8-tetrahydroxy-3-methyl- (9CI)
Alaternin
Alaternin (quinone)
Anthraquinone, 6-methyl-1,2,3,8-tetrahydroxy-
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
5.28
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
5.09
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ACD/LogD (pH 7.4): |
2.86
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ACD/BCF (pH 5.5): |
3930.1
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ACD/BCF (pH 7.4): |
22.97
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ACD/KOC (pH 5.5): |
11494.68
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ACD/KOC (pH 7.4): |
67.19
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#H bond acceptors: |
6
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#H bond donors: |
4
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#Freely Rotating Bonds: |
4
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Polar Surface Area: |
115.06
Å2
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Index of Refraction: |
1.781
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Molar Refractivity: |
71.01
cm3
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Molar Volume: |
169
cm3
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Polarizability: |
28.15
10-24cm3
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Surface Tension: |
99.5
dyne/cm
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Density: |
1.693
g/cm3
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Flash Point: |
285.2
°C
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Enthalpy of Vaporization: |
82.88
kJ/mol
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Boiling Point: |
524.7
°C at 760 mmHg
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Vapour Pressure: |
1.25E-11
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 514.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.82E-012 (Modified Grain method)
Subcooled liquid VP: 2.17E-010 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): 1.856
log Kow used: 3.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.525 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.52E-019 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.693E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.95 (KowWin est)
Log Kaw used: -16.574 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.524
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1428
Biowin2 (Non-Linear Model) : 0.9046
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6723 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4805 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4191
Biowin6 (MITI Non-Linear Model): 0.1901
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2829
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): 2.89E-008 Pa (2.17E-010 mm Hg)
Log Koa (Koawin est ): 20.524
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 104
Octanol/air (Koa) model: 8.2E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 184.8078 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.695 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2248
Log Koc: 3.352
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 = 1.499 (BCF = 31.54)
log Kow used: 3.95 (estimated)
Volatilization from Water:
Henry LC: 6.52E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.519E+015 hours (6.33E+013 days)
Half-Life from Model Lake : 1.657E+016 hours (6.906E+014 days)
Removal In Wastewater Treatment:
Total removal: 27.83 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.53 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 2.79e-008 1.39 1000
Water 11 900 1000
Soil 86.7 1.8e+003 1000
Sediment 2.31 8.1e+003 0
Persistence Time: 1.88e+003 hr
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