1,2,4-Trihydroxy-9,10-anthraquinone
O=C2c1ccccc1C(=O)c3c2c(O)cc(O)c3O CopyCopied
InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H CopyCopied
BBNQQADTFFCFGB-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1,2,4-Trihydroxyanthraquinone [Wiki]
1,2,4-Trihydroxy-9,10-anthraquinone [ACD/IUPAC Name]
9,10-anthracenedione, 1,2,4-trihydroxy-
C.I. Natural Red 16
C.I. Natural Red 8
PURPURIN [Wiki]
1,2, 4-Trihydroxyanthraquinone
1,2,4-Trihydroxy-9, 10-anthraquinone
1,2,4-trihydroxy-9,10-anthracenedione
1,2,4-trihydroxyanthra-9,10-quinone
1,2,4-trihydroxyanthracene-9,10-dione
1,2,4-Trihydroxyanthrachinon
1,2,4-Trihydroxy-anthraquinone
1887127 [Beilstein]
201-359-8 [EINECS]
4-08-00-03568 (Beilstein Handbook Reference) [Beilstein]
81-54-9 [RN]
9,10-Anthracenedione, 1,2, 4-trihydroxy-
9,10-Anthracenedione, 1,2,4-trihydroxy- (9CI)
anthraquinone, 1,2,4-trihydroxy-
C410870
hydroxylizaric acid
purpurin, madder root
purpurine
Smoke Brown G
Verantin
229148_SIAL [DBID]
82631_FLUKA [DBID]
AIDS001387 [DBID]
AIDS-001387 [DBID]
BRN 1887127 [DBID]
C.I. 1037 [DBID]
C.I. 58205 [DBID]
C.I. 75410 [DBID]
C10395 [DBID]
CCRIS 3527 [DBID]
CHEBI:8645 [DBID]
EU-0000318 [DBID]
KBio3_002835 [DBID]
NCI60_000107 [DBID]
NCIMech_000036 [DBID]
NSC 10447 [DBID]
NSC10447 [DBID]
SDCCGMLS-0066870.P001 [DBID]
SPBio_000133 [DBID]
Spectrum2_000037 [DBID]
Spectrum3_001947 [DBID]
ZINC03861633 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.09 (Adapted Stein & Brown method) Melting Pt (deg C): 197.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-011 (Modified Grain method) MP (exp database): 259 deg C Subcooled liquid VP: 4.95E-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): 7.184 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 6.4 mg/L (25 deg C) Exper. Ref: BAUGHMAN,GL & PERENICH,TA (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 170.55 mg/L Wat Sol (Exper. database match) = 6.40 Exper. Ref: BAUGHMAN,GL & PERENICH,TA (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.429E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -12.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9867 Biowin2 (Non-Linear Model) : 0.7668 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7571 (weeks ) Biowin4 (Primary Survey Model) : 3.5527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4191 Biowin6 (MITI Non-Linear Model): 0.2427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1827 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): 6.6E-007 Pa (4.95E-009 mm Hg) Log Koa (Koawin est ): 16.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55 Octanol/air (Koa) model: 3.05E+003 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 = 151.8507 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.845 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 839.5 Log Koc: 2.924 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 = 1.123 (BCF = 13.26) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 5.68E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.65E+011 hours (6.875E+009 days) Half-Life from Model Lake : 1.8E+012 hours (7.5E+010 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.000127 1.69 1000 Water 16.2 360 1000 Soil 83.1 720 1000 Sediment 0.662 3.24e+003 0 Persistence Time: 784 hr
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