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Search term: MF = 'C_{20}H_{17}F_{3}N_{2}O_{4}'

ChemSpider 2D Image | (2Z)-2-Cyano-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)acrylamide | C20H17F3N2O4

(2Z)-2-Cyano-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)acrylamide

  • Molecular FormulaC20H17F3N2O4
  • Average mass406.355 Da
  • Monoisotopic mass406.114044 Da
  • ChemSpider ID1606751
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-Cyan-N-[3-(trifluormethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2Z)-2-Cyano-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)acrylamide [ACD/IUPAC Name]
(2Z)-2-Cyano-N-[3-(trifluorométhyl)phényl]-3-(3,4,5-triméthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-, (2Z)- [ACD/Index Name]
(2Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
2-Cyano-N-(3-trifluoromethyl-phenyl)-3-(3,4,5-trimethoxy-phenyl)-acrylamide
558443-96-2 [RN]

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

ZINC02708471 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 558.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 363.41
ACD/KOC (pH 5.5): 2367.77
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 363.11
ACD/KOC (pH 7.4): 2365.75
Polar Surface Area: 81 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 306.6±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-011  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  0.7597
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6563 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -13.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9465
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4772  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3960
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0826
 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):  4.81E-007 Pa (3.61E-009 mm Hg)
  Log Koa (Koawin est  ): 17.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23 
       Octanol/air (Koa) model:  7.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6785 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.115E+004
      Log Koc:  4.325 

 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 = 2.276 (BCF = 188.9)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.021E+012  hours   (8.421E+010 days)
    Half-Life from Model Lake : 2.205E+013  hours   (9.186E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       3.71e-007       1.24         1000       
   Water     4.19            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.27            3.89e+004    0          
     Persistence Time: 8e+003 hr




                    

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