ChemSpider 2D Image | TCMDC-123488 | C22H18N2O8

TCMDC-123488

  • Molecular FormulaC22H18N2O8
  • Average mass438.387 Da
  • Monoisotopic mass438.106323 Da
  • ChemSpider ID2128679

More details:

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

(1,3,6,8-Tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthrolin-2,7-diyl)di-2,1-ethandiyl-diacetat [German] [ACD/IUPAC Name]
(1,3,6,8-Tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)di-2,1-ethanediyl diacetate [ACD/IUPAC Name]
(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)diethane-2,1-diyl diacetate
Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-bis[2-(acetyloxy)ethyl]- [ACD/Index Name]
Diacétate de (1,3,6,8-tétraoxo-1,3,6,8-tétrahydrobenzo[lmn][3,8]phénanthroline-2,7-diyl)di-2,1-éthanediyle [French] [ACD/IUPAC Name]
TCMDC-123488
(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn]-3,8-phenanthroline-2,7-diyl)bis(ethane-2,1-diyl) diacetate
(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn]-3,8-phenanthroline-2,7-diyl)di-2,1-ethanediyl diacetate
Acetic acid 2-[7-(2-acetoxy-ethyl)-1,3,6,8-tetraoxo-3,6,7,8-tetrahydro-1H-benzo[lmn][3,8]phenanthrolin-2-yl]-ethyl ester

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

A1531/0066538 [DBID]
ChemDiv1_011158 [DBID]
EU-0084874 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.23779671 GlaxoSmithKline Malaria Set

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

Density: 1.5±0.1 g/cm3
Boiling Point: 636.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.7±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.54
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.52
ACD/KOC (pH 5.5): 147.56
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.52
ACD/KOC (pH 7.4): 147.56
Polar Surface Area: 127 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 298.0±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-018  (Modified Grain method)
    Subcooled liquid VP: 2.12E-014 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):  10.58
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.240E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -20.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8872
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5108  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3267
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7429
 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):  2.83E-012 Pa (2.12E-014 mm Hg)
  Log Koa (Koawin est  ): 21.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+006 
       Octanol/air (Koa) model:  2.08E+009 
   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 =  46.3699 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.768 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    :  2811
      Log Koc:  3.449 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.203E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.047  days   
  Kb Half-Life at pH 7:     250.468  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.303 (BCF = 2.007)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.132E+019  hours   (8.883E+017 days)
    Half-Life from Model Lake : 2.326E+020  hours   (9.691E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.63e-008       5.54         1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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