ChemSpider 2D Image | 8,11-Bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-6-methoxy-1,2,3,4-tetrahydro-7,12-tetraphenedione | C27H36N4O5

8,11-Bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-6-methoxy-1,2,3,4-tetrahydro-7,12-tetraphenedione

  • Molecular FormulaC27H36N4O5
  • Average mass496.599 Da
  • Monoisotopic mass496.268585 Da
  • ChemSpider ID2338883

More details:

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

8,11-Bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-6-methoxy-1,2,3,4-tetrahydro-7,12-tetraphendion [German] [ACD/IUPAC Name]
8,11-Bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-6-methoxy-1,2,3,4-tetrahydro-7,12-tetraphenedione [ACD/IUPAC Name]
8,11-Bis({2-[(2-hydroxyéthyl)amino]éthyl}amino)-6-méthoxy-1,2,3,4-tétrahydro-7,12-tétraphènedione [French] [ACD/IUPAC Name]
8,11-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-6-methoxy-1,2,3,4-tetrahydrotetraphene-7,12-dione
Benz[a]anthracene-7,12-dione, 1,2,3,4-tetrahydro-8,11-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-6-methoxy- [ACD/Index Name]
1,2,3,4-Tetrahydro-8,11-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-6-methoxybenz(a)anthracne-7,12-dione
124511-81-5 [RN]
8,11-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-6-methoxy-1,2,3,4-tetrahydro-7,12-benz(a)anthraquino
8,11-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)-6-methoxy-1,2,3,4-tetrahydro-7,12-benz(a)anthraquinone
8,11-BIS((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)-6-METHOXY-1,2,3,4-TETRAHYDRO-7,12-BENZO[A]ANTHRAQUINONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 788.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 430.5±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 139.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 132 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 380.5±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-021  (Modified Grain method)
    Subcooled liquid VP: 1.03E-017 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):  0.3874
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  938.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -27.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9237
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9479  (months      )
   Biowin4 (Primary Survey Model) :   3.1556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0874
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3468
 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):  1.37E-015 Pa (1.03E-017 mm Hg)
  Log Koa (Koawin est  ): 30.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+009 
       Octanol/air (Koa) model:  1.42E+018 
   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 = 256.2465 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  195.5
      Log Koc:  2.291 

 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 = 0.683 (BCF = 4.821)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.748E+025  hours   (2.395E+024 days)
    Half-Life from Model Lake :  6.27E+026  hours   (2.613E+025 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       2.23e-011       1            1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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