ChemSpider 2D Image | 2-((3-(dimethylamino)propyl)amino)-1,4-dihydroxyanthra-9,10-quinone | C19H20N2O4

2-((3-(dimethylamino)propyl)amino)-1,4-dihydroxyanthra-9,10-quinone

  • Molecular FormulaC19H20N2O4
  • Average mass340.373 Da
  • Monoisotopic mass340.142303 Da
  • ChemSpider ID379304

More details:

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

2-((3-(dimethylamino)propyl)amino)-1,4-dihydroxyanthra-9,10-quinone
2-{[3-(Dimethylamino)propyl]amino}-1,4-dihydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
2-{[3-(Dimethylamino)propyl]amino}-1,4-dihydroxy-9,10-anthraquinone [ACD/IUPAC Name]
2-{[3-(Diméthylamino)propyl]amino}-1,4-dihydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 2-[[3-(dimethylamino)propyl]amino]-1,4-dihydroxy- [ACD/Index Name]
2-[3-(Dimethylamino)propylamino]-1,4-dihydroxyanthracene-9,10-dione
2-{[3-(dimethylamino)propyl]amino}-1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione
2-{[3-(dimethylamino)propyl]amino}-1,4-dihydroxyanthracene-9,10-dione
3900-43-4 [RN]
MYRA-A

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

NCGC00014783 [DBID]
NCI60_003008 [DBID]
NCIStruc1_001811 [DBID]
NCIStruc2_001939 [DBID]
NSC243010 [DBID]
NSC339585 [DBID]
NSC-339585 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 570.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 298.9±30.1 °C
Index of Refraction: 1.683
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.39
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 7.13
ACD/KOC (pH 7.4): 35.43
Polar Surface Area: 90 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 69.7±3.0 dyne/cm
Molar Volume: 248.7±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  3.466
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -14.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3918
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1250  (months      )
   Biowin4 (Primary Survey Model) :   2.9952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0111
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6973
 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):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 18.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  9.33E+005 
   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 = 285.2079 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.002 Min
   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    :  1545
      Log Koc:  3.189 

 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 = 1.353 (BCF = 22.52)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.919E+013  hours   (1.216E+012 days)
    Half-Life from Model Lake : 3.185E+014  hours   (1.327E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       2.05e-006       0.9          1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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