ChemSpider 2D Image | 1,8-Dihydroxy-3-{[(2-hydroxyethyl)amino]methyl}-9,10-anthraquinone | C17H15NO5

1,8-Dihydroxy-3-{[(2-hydroxyethyl)amino]methyl}-9,10-anthraquinone

  • Molecular FormulaC17H15NO5
  • Average mass313.305 Da
  • Monoisotopic mass313.095032 Da
  • ChemSpider ID114595

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,8-Dihydroxy-3-{[(2-hydroxyethyl)amino]methyl}-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,8-Dihydroxy-3-{[(2-hydroxyethyl)amino]methyl}-9,10-anthraquinone [ACD/IUPAC Name]
1,8-Dihydroxy-3-{[(2-hydroxyéthyl)amino]méthyl}-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1,8-dihydroxy-3-(((2-hydroxyethyl)amino)methyl)-
9,10-Anthracenedione, 1,8-dihydroxy-3-[[(2-hydroxyethyl)amino]methyl]- [ACD/Index Name]
1,8-Dihydroxy-3-(((2-hydroxyethyl)amino)methyl)anthracene-9,10-dione
1,8-Dihydroxy-3-[(2-hydroxy-ethylamino)-methyl]-anthraquinone
1,8-DIHYDROXY-3-{[(2-HYDROXYETHYL)AMINO]METHYL}-9,10-DIHYDROANTHRACENE-9,10-DIONE
1,8-DIHYDROXY-3-{[(2-HYDROXYETHYL)AMINO]METHYL}ANTHRACENE-9,10-DIONE
121210-80-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SK 31694 [DBID]
SK-31694 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 613.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 324.7±31.5 °C
Index of Refraction: 1.700
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.43
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.55
Polar Surface Area: 107 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 78.1±3.0 dyne/cm
Molar Volume: 211.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.78E-011 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):  223.1
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67060 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.180E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -16.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1562
   Biowin2 (Non-Linear Model)     :   0.8453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7590  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4226
   Biowin6 (MITI Non-Linear Model):   0.1393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0913
 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):  2.37E-009 Pa (1.78E-011 mm Hg)
  Log Koa (Koawin est  ): 19.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  2.94E+006 
   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 = 131.4367 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 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    :  170.2
      Log Koc:  2.231 

 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 = -0.260 (BCF = 0.5495)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+015  hours   (6.543E+013 days)
    Half-Life from Model Lake : 1.713E+016  hours   (7.137E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       8.93e-007       1.95         1000       
   Water     18.6            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 754 hr

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