ChemSpider 2D Image | Coumarin 6 | C20H18N2O2S

Coumarin 6

  • Molecular FormulaC20H18N2O2S
  • Average mass350.434 Da
  • Monoisotopic mass350.108887 Da
  • ChemSpider ID90668

More details:






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

253-830-2 [EINECS]
2H-1-Benzopyran-2-one, 3- (2-benzothiazolyl)-7-(diethylamino)-
2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(diethylamino)- [ACD/Index Name]
3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-7-(diéthylamino)-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(2-Benzothiazolyl)-7-(diethylamino)coumarin
3-(2-Benzothiazolyl)-N,N-diethylumbelliferylamine
38215-36-0 [RN]
More...

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

442631_ALDRICH [DBID]
AIDS047981 [DBID]
AIDS-047981 [DBID]
CCRIS 4693 [DBID]
ChemDiv1_000289 [DBID]
ChemDivAM_000163 [DBID]
EU-0060907 [DBID]
NSC 290432 [DBID]
NSC290432 [DBID]
ZINC01565469 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 570.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.6±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3544.49
ACD/KOC (pH 5.5): 12081.33
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3551.59
ACD/KOC (pH 7.4): 12105.55
Polar Surface Area: 71 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 267.1±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-011  (Modified Grain method)
    Subcooled liquid VP: 8.03E-009 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):  0.7084
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.036E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -10.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5496
   Biowin2 (Non-Linear Model)     :   0.4723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0919
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9156
 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):  1.07E-006 Pa (8.03E-009 mm Hg)
  Log Koa (Koawin est  ): 15.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8 
       Octanol/air (Koa) model:  405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.8050 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.9E+004
      Log Koc:  4.771 

 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 = 2.852 (BCF = 710.7)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+009  hours   (7.548E+007 days)
    Half-Life from Model Lake : 1.976E+010  hours   (8.235E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.000644        0.594        1000       
   Water     9.83            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  9.47            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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