ChemSpider 2D Image | (2Z)-2-{[3-(Trifluoromethyl)phenyl]imino}-2H-chromene-3-carboxamide | C17H11F3N2O2

(2Z)-2-{[3-(Trifluoromethyl)phenyl]imino}-2H-chromene-3-carboxamide

  • Molecular FormulaC17H11F3N2O2
  • Average mass332.277 Da
  • Monoisotopic mass332.077271 Da
  • ChemSpider ID653396
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-{[3-(Trifluormethyl)phenyl]imino}-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
(2Z)-2-{[3-(Trifluoromethyl)phenyl]imino}-2H-chromene-3-carboxamide [ACD/IUPAC Name]
(2Z)-2-{[3-(Trifluorométhyl)phényl]imino}-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-carboxamide, 2-[[3-(trifluoromethyl)phenyl]imino]-, (2Z)- [ACD/Index Name]
(2Z)-2-[3-(TRIFLUOROMETHYL)PHENYL]IMINOCHROMENE-3-CARBOXAMIDE
(Z)-2-((3-(trifluoromethyl)phenyl)imino)-2H-chromene-3-carboxamide
325856-69-7 [RN]
c17h11f3n2o2

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

EU-0034509 [DBID]
ZINC00191868 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 502.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.6±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 80.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 489.49
ACD/KOC (pH 5.5): 2930.35
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 489.49
ACD/KOC (pH 7.4): 2930.34
Polar Surface Area: 65 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 240.0±7.0 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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-009  (Modified Grain method)
    Subcooled liquid VP: 3.34E-007 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):  16.55
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2791
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8977  (months      )
   Biowin4 (Primary Survey Model) :   3.2994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0257
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5688
 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):  4.45E-005 Pa (3.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  7.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.709 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0621 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.585E+005
      Log Koc:  5.200 

 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 = 1.716 (BCF = 52)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.122E+008  hours   (3.801E+007 days)
    Half-Life from Model Lake : 9.951E+009  hours   (4.146E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       2.57e-005       3.63         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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