Found 86 results

Search term: MF = 'C_{16}H_{14}N_{2}O_{8}'
ChemSpider 2D Image | 1,5-Dihydroxy-4,8-bis(hydroxy(hydroxymethyl)amino)anthraquinone | C16H14N2O8

1,5-Dihydroxy-4,8-bis(hydroxy(hydroxymethyl)amino)anthraquinone

  • Molecular FormulaC16H14N2O8
  • Average mass362.291 Da
  • Monoisotopic mass362.075012 Da
  • ChemSpider ID95025

More details:

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

1,5-Dihydroxy-4,8-bis(hydroxy(hydroxymethyl)amino)anthraquinone
1,5-Dihydroxy-4,8-bis[hydroxy(hydroxymethyl)amino]-9,10-anthracenedione
1,5-Dihydroxy-4,8-bis[hydroxy(hydroxymethyl)amino]-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,5-Dihydroxy-4,8-bis[hydroxy(hydroxymethyl)amino]-9,10-anthraquinone [ACD/IUPAC Name]
1,5-Dihydroxy-4,8-bis[hydroxy(hydroxyméthyl)amino]-9,10-anthraquinone [French] [ACD/IUPAC Name]
266-308-4 [EINECS]
66304-07-2 [RN]
9,10-Anthracenedione, 1,5-dihydroxy-4,8-bis(hydroxy(hydroxymethyl)amino)-
9,10-Anthracenedione, 1,5-dihydroxy-4,8-bis[hydroxy(hydroxymethyl)amino]- [ACD/Index Name]
1,5-DIHYDROXY-4,8-BIS[HYDROXY(HYDROXYMETHYL)AMINO]-9,10-DIHYDROANTHRACENE-9,10-DIONE
More...

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

Density: 1.9±0.1 g/cm3
Boiling Point: 810.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.5±3.0 kJ/mol
Flash Point: 443.8±34.3 °C
Index of Refraction: 1.901
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.24
ACD/LogD (pH 7.4): -2.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 151.3±3.0 dyne/cm
Molar Volume: 188.9±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-023  (Modified Grain method)
    Subcooled liquid VP: 7.84E-020 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):  6.674
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.136E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -21.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1378
   Biowin2 (Non-Linear Model)     :   0.7332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7863  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4522
   Biowin6 (MITI Non-Linear Model):   0.1254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1495
 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):  1.05E-017 Pa (7.84E-020 mm Hg)
  Log Koa (Koawin est  ): 23.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+011 
       Octanol/air (Koa) model:  1.21E+011 
   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 =  74.7611 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.717 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    :  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 = -0.582 (BCF = 0.2617)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.824E+020  hours   (7.6E+018 days)
    Half-Life from Model Lake :  1.99E+021  hours   (8.291E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.00353         3.43         1000       
   Water     21.9            360          1000       
   Soil      78              720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 714 hr

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