ChemSpider 2D Image | DACM-3 | C16H14N2O4

DACM-3

  • Molecular FormulaC16H14N2O4
  • Average mass298.293 Da
  • Monoisotopic mass298.095367 Da
  • ChemSpider ID84232

More details:

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

1-(7-(Dimethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl)-1H-pyrrole-2,5-dione
1-[7-(Dimethylamino)-4-methyl-2-oxo-2H-chromen-3-yl]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-[7-(Dimethylamino)-4-methyl-2-oxo-2H-chromen-3-yl]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-[7-(Diméthylamino)-4-méthyl-2-oxo-2H-chromén-3-yl]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1-(7-(dimethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl)-
1H-Pyrrole-2,5-dione, 1-[7-(dimethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]- [ACD/Index Name]
259-499-0 [EINECS]
26Z996Y092
55145-14-7 [RN]
DACM-3
More...

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

1545346 [DBID]
39145_FLUKA [DBID]
ZINC00056650 [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: 518.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.1±32.9 °C
Index of Refraction: 1.670
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.62
ACD/KOC (pH 5.5): 225.62
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.62
ACD/KOC (pH 7.4): 225.64
Polar Surface Area: 67 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 210.8±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-011  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  598.3
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.463E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -10.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5745
   Biowin2 (Non-Linear Model)     :   0.6524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1219
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7390
 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):  2.96E-007 Pa (2.22E-009 mm Hg)
  Log Koa (Koawin est  ): 11.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.0216 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.825000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.989 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.7
      Log Koc:  2.071 

 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 = 0.492 (BCF = 3.105)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.435E+008  hours   (3.098E+007 days)
    Half-Life from Model Lake : 8.111E+009  hours   (3.38E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00779         0.69         1000       
   Water     33.2            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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