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ChemSpider 2D Image | Coumarin 337 | C16H14N2O2

Coumarin 337

  • Molecular FormulaC16H14N2O2
  • Average mass266.295 Da
  • Monoisotopic mass266.105530 Da
  • ChemSpider ID65515

More details:

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

11-Oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]chinolin-10-carbonitril [German] [ACD/IUPAC Name]
11-Oxo-2,3,6,7-tétrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoléine-10-carbonitrile [French] [ACD/IUPAC Name]
11-Oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carbonitrile [ACD/IUPAC Name]
1H,5H,11H-(1)BENZOPYRANO(6,7,8-IJ)QUINOLIZINE-10-CARBONITRILE, 2,3,6,7-TETRAHYDRO-11-OXO-
1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carbonitrile, 2,3,6,7-tetrahydro-11-oxo- [ACD/Index Name]
2,3,6,7-tetrahydro-11-oxo-1h,5h,11h-(1)benzopyrano(6,7,8-ij)quinolizine-10-carbonitrile
2,3,6,7-tetrahydro-11-oxo-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizine-10-carbonitrile
259-827-2 [EINECS]
55804-68-7 [RN]
Coumarin 337
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

393010_ALDRICH [DBID]
AIDS012645 [DBID]
AIDS-012645 [DBID]
NCI60_002993 [DBID]
NSC 338968 [DBID]
NSC338968 [DBID]
ZINC00395534 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 544.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±30.1 °C
    Index of Refraction: 1.674
    Molar Refractivity: 72.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 330.91
    ACD/KOC (pH 5.5): 1997.55
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 472.77
    ACD/KOC (pH 7.4): 2853.93
    Polar Surface Area: 53 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 68.4±5.0 dyne/cm
    Molar Volume: 192.6±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  2441
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13158 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.268E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -7.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8967
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3812
   Biowin6 (MITI Non-Linear Model):   0.1364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9340
 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):  9.33E-005 Pa (7E-007 mm Hg)
  Log Koa (Koawin est  ): 9.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  0.00105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.537 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  0.0773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.0850 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.411250 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.290 Hrs
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 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 = 0.777 (BCF = 5.984)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.003E+006  hours   (8.346E+004 days)
    Half-Life from Model Lake : 2.185E+007  hours   (9.105E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00972         0.876        1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0915          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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