ChemSpider 2D Image | Dimethyl 5-[(Z)-(8-ethoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)amino]isophthalate | C26H26N2O6

Dimethyl 5-[(Z)-(8-ethoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)amino]isophthalate

  • Molecular FormulaC26H26N2O6
  • Average mass462.494 Da
  • Monoisotopic mass462.179077 Da
  • ChemSpider ID1233507

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[(1Z)-8-ethoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene]amino]-, dimethyl ester [ACD/Index Name]
5-[(Z)-(8-Éthoxy-4,4,6-triméthyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinoléin-1(2H)-ylidène)amino]isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[(Z)-(8-ethoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)amino]isophthalate [ACD/IUPAC Name]
Dimethyl 5-{[(1Z)-8-ethoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene]amino}isophthalate
Dimethyl-5-[(Z)-(8-ethoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]chinolin-1(2H)-yliden)amino]isophthalat [German] [ACD/IUPAC Name]
5-(8-Ethoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1-ylideneamino)-isophthalic acid dimethyl ester
dimethyl 5-{[(1Z)-8-ethoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene]amino}benzene-1,3-dicarboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.3±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 125.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2692.09
ACD/KOC (pH 5.5): 9927.82
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2692.09
ACD/KOC (pH 7.4): 9927.83
Polar Surface Area: 95 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 363.6±7.0 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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-012  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  0.1552
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.803E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -11.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0338
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1331  (months      )
   Biowin4 (Primary Survey Model) :   3.7675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5123
   Biowin6 (MITI Non-Linear Model):   0.1042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5464
 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):  6.39E-008 Pa (4.79E-010 mm Hg)
  Log Koa (Koawin est  ): 16.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47 
       Octanol/air (Koa) model:  6.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3394 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  1.634E+004
      Log Koc:  4.213 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.103E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.726  days   
  Kb Half-Life at pH 7:       1.991  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.819 (BCF = 659.6)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.422E+010  hours   (1.426E+009 days)
    Half-Life from Model Lake : 3.733E+011  hours   (1.555E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.000478        1.05         1000       
   Water     7.59            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.81            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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