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Search term: MF = 'C_{26}H_{20}ClFN_{2}O_{4}'
ChemSpider 2D Image | 2-Amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl 4-propoxybenzoate | C26H20ClFN2O4

2-Amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl 4-propoxybenzoate

  • Molecular FormulaC26H20ClFN2O4
  • Average mass478.899 Da
  • Monoisotopic mass478.109558 Da
  • ChemSpider ID12012794

More details:

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

2-Amino-4-(2-chlor-6-fluorphenyl)-3-cyan-4H-chromen-7-yl-4-propoxybenzoat [German] [ACD/IUPAC Name]
2-Amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl 4-propoxybenzoate [ACD/IUPAC Name]
4-Propoxybenzoate de 2-amino-4-(2-chloro-6-fluorophényl)-3-cyano-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-propoxy-, 2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-1-benzopyran-7-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 623.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.7±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19215.23
ACD/KOC (pH 5.5): 40523.02
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19233.38
ACD/KOC (pH 7.4): 40561.30
Polar Surface Area: 95 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 341.0±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-013  (Modified Grain method)
    Subcooled liquid VP: 9.1E-011 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):  0.7362
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.243E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -11.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4806
   Biowin2 (Non-Linear Model)     :   0.1928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4185  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3217
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0757
 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):  1.21E-008 Pa (9.1E-011 mm Hg)
  Log Koa (Koawin est  ): 15.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  247 
       Octanol/air (Koa) model:  1.01E+003 
   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 =  92.3028 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 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    :  8.198E+005
      Log Koc:  5.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.218E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.854  days   
  Kb Half-Life at pH 7:       1.803  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.786 (BCF = 610.3)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.343E+009  hours   (2.643E+008 days)
    Half-Life from Model Lake :  6.92E+010  hours   (2.883E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.00438         2.7          1000       
   Water     3.91            4.32e+003    1000       
   Soil      89.7            8.64e+003    1000       
   Sediment  6.4             3.89e+004    0          
     Persistence Time: 7.61e+003 hr

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