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Search term: CUESTXISHWZOQU-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate | C21H15F2NO5

Ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate

  • Molecular FormulaC21H15F2NO5
  • Average mass399.344 Da
  • Monoisotopic mass399.091827 Da
  • ChemSpider ID2408398

More details:






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

2-Amino-4-(2,4-difluorophényl)-5-oxo-4H,5H-pyrano[3,2-c]chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H,5H-Pyrano[3,2-c][1]benzopyran-3-carboxylic acid, 2-amino-4-(2,4-difluorophenyl)-5-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-4-(2,4-difluorphenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromen-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate

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

BAS 07417500 [DBID]
ZINC00658549 [DBID]
ZINC00658551 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 575.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 302.0±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 330.31
ACD/KOC (pH 5.5): 2207.79
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.16
ACD/KOC (pH 7.4): 2220.11
Polar Surface Area: 88 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 270.6±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-011  (Modified Grain method)
    Subcooled liquid VP: 9.14E-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):  66.93
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  428.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.700E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -9.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8531
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3786
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2969
 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):  1.22E-006 Pa (9.14E-009 mm Hg)
  Log Koa (Koawin est  ): 13.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  2.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7739 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.399 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.041E+004
      Log Koc:  4.017 

 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 = 1.710 (BCF = 51.23)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.567E+008  hours   (1.486E+007 days)
    Half-Life from Model Lake : 3.891E+009  hours   (1.621E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.000869        1.12         1000       
   Water     6.29            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.248           3.89e+004    0          
     Persistence Time: 6.52e+003 hr




                    

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