ChemSpider 2D Image | CPM | C24H22N2O4

CPM

  • Molecular FormulaC24H22N2O4
  • Average mass402.443 Da
  • Monoisotopic mass402.157959 Da
  • ChemSpider ID108859

More details:

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

1-(4-(7-(Diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl)phenyl)-1H-pyrrole-2,5-dione
1-{4-[7-(Diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl]phenyl}-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-{4-[7-(Diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl]phenyl}-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-{4-[7-(Diéthylamino)-4-méthyl-2-oxo-2H-chromén-3-yl]phényl}-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1-(4-(7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl)phenyl)-
1H-Pyrrole-2,5-dione, 1-[4-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]phenyl]- [ACD/Index Name]
3-(4-Maleimidophenyl)-4-methyl-7-(diethylamino)coumarin
76877-33-3 [RN]
7-Diethylamino-3-(4-maleimidophenyl)-4-methylcoumarin
CPM
More...

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

96669_FLUKA [DBID]
C1484_SIAL [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of coumarins that is 2H-chromen-2-one substituted by 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl, methyl, and diethylamino groups at positions 3, 4 and 7, respectively. It is a thiol-reactive fluorescent dye. ChEBI CHEBI:195334

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 328.0±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 793.22
ACD/KOC (pH 5.5): 4132.81
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 797.92
ACD/KOC (pH 7.4): 4157.35
Polar Surface Area: 67 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 309.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-015  (Modified Grain method)
    Subcooled liquid VP: 3.54E-012 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):  1.449
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.816E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -11.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5249
   Biowin2 (Non-Linear Model)     :   0.2995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1952  (months      )
   Biowin4 (Primary Survey Model) :   3.2081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0563
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0687
 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):  4.72E-010 Pa (3.54E-012 mm Hg)
  Log Koa (Koawin est  ): 15.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E+003 
       Octanol/air (Koa) model:  551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3744 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.974991 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.064 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    :  2.209E+004
      Log Koc:  4.344 

 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 = 2.284 (BCF = 192.5)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+010  hours   (5.918E+008 days)
    Half-Life from Model Lake : 1.549E+011  hours   (6.456E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00417         0.147        1000       
   Water     13.6            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  3.03            1.3e+004     0          
     Persistence Time: 1.66e+003 hr

Click to predict properties on the Chemicalize site


Advertisement