ChemSpider 2D Image | 3,7-Dimethyl-4,6-dipropylpyrido[3,2-g]quinoline-2,5,8,10(1H,9H)-tetrone | C20H22N2O4

3,7-Dimethyl-4,6-dipropylpyrido[3,2-g]quinoline-2,5,8,10(1H,9H)-tetrone

  • Molecular FormulaC20H22N2O4
  • Average mass354.400 Da
  • Monoisotopic mass354.157959 Da
  • ChemSpider ID108905

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

3,7-Dimethyl-4,6-dipropylpyrido[3,2-g]chinolin-2,5,8,10(1H,9H)-tetron [German] [ACD/IUPAC Name]
3,7-Diméthyl-4,6-dipropylpyrido[3,2-g]quinoléine-2,5,8,10(1H,9H)-tétrone [French] [ACD/IUPAC Name]
3,7-Dimethyl-4,6-dipropylpyrido[3,2-g]quinoline-2,5,8,10(1H,9H)-tetrone [ACD/IUPAC Name]
Pyrido[3,2-g]quinoline-2,5,8,10(1H,9H)-tetrone, 3,7-dimethyl-4,6-dipropyl- [ACD/Index Name]
2,8-Dihydroxy-3,7-dimethyl-4,6-dipropylpyrido[3,2-g]quinoline-5,10-dione
3,7-DIMETHYL-4,6-DIPROPYL-1H,2H,5H,8H,9H,10H-PYRIDO[3,2-G]QUINOLINE-2,5,8,10-TETRONE
3,7-DIMETHYL-4,6-DIPROPYL-1H,9H-PYRIDO[3,2-G]QUINOLINE-2,5,8,10-TETRONE
87614-40-2 [RN]
Antibiotic OM 704A
diazaquinomycin A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS160373 [DBID]
AIDS-160373 [DBID]
BRN 4578367 [DBID]
NCI60_008405 [DBID]
NSC626554 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 625.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 222.6±31.7 °C
Index of Refraction: 1.597
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 19.82
ACD/KOC (pH 5.5): 291.75
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 4.30
ACD/KOC (pH 7.4): 63.36
Polar Surface Area: 92 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 276.1±5.0 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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-014  (Modified Grain method)
    Subcooled liquid VP: 1.39E-011 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):  2.056
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2855 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.965E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0128
   Biowin2 (Non-Linear Model)     :   0.9208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3458
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2978
 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):  1.85E-009 Pa (1.39E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9306 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   444.892517 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.709 Min
   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    :  431.4
      Log Koc:  2.635 

 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 = 2.413 (BCF = 258.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.848E+011  hours   (7.699E+009 days)
    Half-Life from Model Lake : 2.016E+012  hours   (8.399E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00177         0.0611       1000       
   Water     15              900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  3.87            8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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