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1 hit(s) found in 0.08 seconds
Search term: NEIMTOOWBACOHT-UHFFFAOYAS
Found by InChIKey (full match)
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ChemSpider ID: |
59160
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Empirical Formula: |
C14H8O8
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Molecular Weight: |
304.2085
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Nominal Mass: |
304
Da
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Average Mass: |
304.2085
Da
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Monoisotopic Mass: |
304.021917
Da
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Systematic Name: |
1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione
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SMILES: |
O=C2c1c(cc(O)c(O)c1O)C(=O)c3c2cc(O)c(O)c3O
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InChI: |
InChI=1/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H
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InChIKey: |
NEIMTOOWBACOHT-UHFFFAOYAS
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Std. InChI: |
InChI=1S/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H
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Std. InChIKey: |
NEIMTOOWBACOHT-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1,2,3,5,6,7-Hexahydroxy-9,10-anthraquinone
1,2,3,5,6,7-Hexahydroxyanthraquinone
82-12-2
[RN]
9,10-anthracenedione, 1,2,3,5,6,7-hexahydroxy-
1,2,3,5,6,7-hexahydroxy-9,10-anthracenedione
1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione
2672244
[Beilstein]
rufigallic acid
rufigallol
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
5.08
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
4.65
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ACD/LogD (pH 7.4): |
1.54
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ACD/BCF (pH 5.5): |
1592.42
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ACD/BCF (pH 7.4): |
1.23
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ACD/KOC (pH 5.5): |
5155.23
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ACD/KOC (pH 7.4): |
3.97
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#H bond acceptors: |
8
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#H bond donors: |
6
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#Freely Rotating Bonds: |
6
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Polar Surface Area: |
89.52
Å2
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Index of Refraction: |
1.906
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Molar Refractivity: |
69.95
cm3
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Molar Volume: |
149.6
cm3
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Polarizability: |
27.73
10-24cm3
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Surface Tension: |
152.8
dyne/cm
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Density: |
2.032
g/cm3
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Flash Point: |
285.3
°C
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Enthalpy of Vaporization: |
82.9
kJ/mol
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Boiling Point: |
524.9
°C at 760 mmHg
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Vapour Pressure: |
1.23E-11
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 572.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 246.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.6E-014 (Modified Grain method)
Subcooled liquid VP: 4.05E-012 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): 12.35
log Kow used: 2.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 49.45 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.39E-027 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.186E-016 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.86 (KowWin est)
Log Kaw used: -24.583 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.443
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3112
Biowin2 (Non-Linear Model) : 0.9621
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8202 (weeks )
Biowin4 (Primary Survey Model) : 3.6025 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4444
Biowin6 (MITI Non-Linear Model): 0.1948
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3458
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): 5.4E-010 Pa (4.05E-012 mm Hg)
Log Koa (Koawin est ): 27.443
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.56E+003
Octanol/air (Koa) model: 6.81E+014
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 = 200.8400 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.639 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 : 3794
Log Koc: 3.579
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 = 0.663 (BCF = 4.599)
log Kow used: 2.86 (estimated)
Volatilization from Water:
Henry LC: 6.39E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.598E+023 hours (6.659E+021 days)
Half-Life from Model Lake : 1.743E+024 hours (7.264E+022 days)
Removal In Wastewater Treatment:
Total removal: 4.66 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.55 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 4.11e-014 1.28 1000
Water 17.2 360 1000
Soil 82.6 720 1000
Sediment 0.222 3.24e+003 0
Persistence Time: 770 hr
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