ChemSpider 2D Image | MFCD07370093 | C21H23N3O5

MFCD07370093

  • Molecular FormulaC21H23N3O5
  • Average mass397.424 Da
  • Monoisotopic mass397.163757 Da
  • ChemSpider ID8606332

More details:

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

160291-54-3 [RN]
2H-1-Benzopyran-3-carboxamide, 7-(diethylamino)-N-[3-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)propyl]-2-oxo- [ACD/Index Name]
7-(Diethylamino)-N-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl]-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
7-(Diethylamino)-N-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl]-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
7-(Diéthylamino)-N-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl]-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
7-Diethylamino-3-[N-(3-maleimidopropyl)carbamoyl]coumarin
MFCD07370093
7-(diethylamino)-N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-oxochromene-3-carboxamide
7-DIETHYLAMINO-3-[N- C
7-DIETHYLAMINO-3-[N-(3-MALEIMIDOPROPYL)C
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

07153_FLUKA [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: 693.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 373.1±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 105.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.22
ACD/KOC (pH 5.5): 170.60
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.24
ACD/KOC (pH 7.4): 170.96
Polar Surface Area: 96 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 301.3±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-016  (Modified Grain method)
    Subcooled liquid VP: 1.88E-013 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):  188.4
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4547.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.830E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -18.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7374
   Biowin2 (Non-Linear Model)     :   0.8714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1521  (months      )
   Biowin4 (Primary Survey Model) :   3.4207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2064
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1708
 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):  2.51E-011 Pa (1.88E-013 mm Hg)
  Log Koa (Koawin est  ): 19.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+005 
       Octanol/air (Koa) model:  1.22E+007 
   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 = 204.0435 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   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    :  6760
      Log Koc:  3.830 

 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 = 0.406 (BCF = 2.547)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.582E+016  hours   (3.576E+015 days)
    Half-Life from Model Lake : 9.363E+017  hours   (3.901E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.41e-006       1.14         1000       
   Water     35.9            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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