ChemSpider 2D Image | 2-Cyano-3-(3-methoxy-4-{[3-(trifluoromethyl)benzyl]oxy}phenyl)-N-(2-methylcyclohexyl)acrylamide | C26H27F3N2O3

2-Cyano-3-(3-methoxy-4-{[3-(trifluoromethyl)benzyl]oxy}phenyl)-N-(2-methylcyclohexyl)acrylamide

  • Molecular FormulaC26H27F3N2O3
  • Average mass472.499 Da
  • Monoisotopic mass472.197388 Da
  • ChemSpider ID3735724

More details:

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

2-Cyan-3-(3-methoxy-4-{[3-(trifluormethyl)benzyl]oxy}phenyl)-N-(2-methylcyclohexyl)acrylamid [German] [ACD/IUPAC Name]
2-Cyano-3-(3-methoxy-4-{[3-(trifluoromethyl)benzyl]oxy}phenyl)-N-(2-methylcyclohexyl)acrylamide [ACD/IUPAC Name]
2-Cyano-3-(3-méthoxy-4-{[3-(trifluorométhyl)benzyl]oxy}phényl)-N-(2-méthylcyclohexyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)- [ACD/Index Name]
2-cyano-3-(3-methoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)-N-(2-methylcyclohexyl)prop-2-enamide
744231-28-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.7±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 121.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9473.32
ACD/KOC (pH 5.5): 24432.64
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9473.09
ACD/KOC (pH 7.4): 24432.03
Polar Surface Area: 71 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 377.8±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-010 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):  0.001351
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014236 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 :   7.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -12.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7831
   Biowin2 (Non-Linear Model)     :   0.9214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3892  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0599
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6849
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 19.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  3.12E+006 
   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 =  50.4027 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.547 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    :  3.969E+005
      Log Koc:  5.599 

 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 = 4.381 (BCF = 2.403e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+011  hours   (6.923E+009 days)
    Half-Life from Model Lake : 1.813E+012  hours   (7.552E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.000106        5            1000       
   Water     0.765           4.32e+003    1000       
   Soil      54.9            8.64e+003    1000       
   Sediment  44.3            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

Click to predict properties on the Chemicalize site


Advertisement