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Search term: XSHJSSYQUYNTBG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | COUMARIN 338 | C20H23NO4

COUMARIN 338

  • Molecular FormulaC20H23NO4
  • Average mass341.401 Da
  • Monoisotopic mass341.162720 Da
  • ChemSpider ID101202

More details:

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

1,1-Dimethylethyl 2,3,6,7-tetrahydro-11-oxo-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylate
11-Oxo-2,3,6,7-tétrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoléine-10-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, 1,1-dimethylethyl ester
1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]chinolin-10-carboxylat [German] [ACD/IUPAC Name]
62669-75-4 [RN]
COUMARIN 338
2,3,6,7-TETRAHYDRO-11-OXO-1H,5H,11H-[1]BENZOPYRANO[6,7,8-IJ]QUINOLIZINE-10-CARBOXYLICACID,1,1-DIMETHYLETHYLESTER
263-688-3 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02510089 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.8±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1115.86
ACD/KOC (pH 5.5): 4535.74
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1894.32
ACD/KOC (pH 7.4): 7700.05
Polar Surface Area: 56 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 267.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-009  (Modified Grain method)
    Subcooled liquid VP: 3.06E-007 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):  366.6
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.445E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -7.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5442
   Biowin2 (Non-Linear Model)     :   0.9148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4987
   Biowin6 (MITI Non-Linear Model):   0.2068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3351
 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):  4.08E-005 Pa (3.06E-007 mm Hg)
  Log Koa (Koawin est  ): 10.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  0.00383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  0.234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.4989 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.577500 E-17 cm3/molecule-sec
      Half-Life =     0.174 Days (at 7E11 mol/cm3)
      Half-Life =      4.182 Hrs
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5098
      Log Koc:  3.707 

 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 = 1.363 (BCF = 23.05)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+006  hours   (6.002E+004 days)
    Half-Life from Model Lake : 1.571E+007  hours   (6.548E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.0165          0.856        1000       
   Water     17.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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