ChemSpider 2D Image | (2E)-3-(3-Chloro-4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-2-cyano-N-(tetrahydro-2-furanylmethyl)acrylamide | C24H24ClN3O4

(2E)-3-(3-Chloro-4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-2-cyano-N-(tetrahydro-2-furanylmethyl)acrylamide

  • Molecular FormulaC24H24ClN3O4
  • Average mass453.918 Da
  • Monoisotopic mass453.145538 Da
  • ChemSpider ID5010831

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3-Chlor-4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-2-cyan-N-(tetrahydro-2-furanylmethyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(3-Chloro-4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-2-cyano-N-(tetrahydro-2-furanylmethyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(3-Chloro-4-{2-[(4-méthylphényl)amino]-2-oxoéthoxy}phényl)-2-cyano-N-(tétrahydro-2-furanylméthyl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(3-Chloro-4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-2-cyano-N-(tetrahydrofuran-2-ylmethyl)acrylamide
2-Propenamide, 3-[3-chloro-4-[2-[(4-methylphenyl)amino]-2-oxoethoxy]phenyl]-2-cyano-N-[(tetrahydro-2-furanyl)methyl]-, (2E)- [ACD/Index Name]
(2E)-3-(3-CHLORO-4-{[(4-METHYLPHENYL)CARBAMOYL]METHOXY}PHENYL)-2-CYANO-N-(OXOLAN-2-YLMETHYL)PROP-2-ENAMIDE
(2E)-3-(3-CHLORO-4-{[(4-METHYLPHENYL)CARBAMOYL]METHOXY}PHENYL)-2-CYANO-N-[(OXOLAN-2-YL)METHYL]PROP-2-ENAMIDE
(2E)-3-(3-chloro-4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-2-cyano-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
(E)-3-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
3-[3-Chloro-4-(p-tolylcarbamoyl-methoxy)-phenyl]-2-cyano-N-(tetrahydro-furan-2-ylmethyl)-acrylamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 765.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.5±3.0 kJ/mol
    Flash Point: 416.8±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 123.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.29
    ACD/KOC (pH 5.5): 1713.42
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.28
    ACD/KOC (pH 7.4): 1713.39
    Polar Surface Area: 100 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 348.0±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-016  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  0.2207
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.394 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 :   8.94E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -17.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9155
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6570  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1651
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1631
 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):  2.39E-011 Pa (1.79E-013 mm Hg)
  Log Koa (Koawin est  ): 21.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+005 
       Octanol/air (Koa) model:  9.27E+008 
   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 =  60.0304 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.138 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4783
      Log Koc:  3.680 

 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 = 2.491 (BCF = 310)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+016  hours   (5.814E+014 days)
    Half-Life from Model Lake : 1.522E+017  hours   (6.342E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.72e-006       4.21         1000       
   Water     3.92            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.42            3.89e+004    0          
     Persistence Time: 8.23e+003 hr

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