ChemSpider 2D Image | (2E)-N-Cycloheptyl-3-(3,4,5-trimethoxyphenyl)acrylamide | C19H27NO4

(2E)-N-Cycloheptyl-3-(3,4,5-trimethoxyphenyl)acrylamide

  • Molecular FormulaC19H27NO4
  • Average mass333.422 Da
  • Monoisotopic mass333.194000 Da
  • ChemSpider ID698322

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Cycloheptyl-3-(3,4,5-trimethoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-Cycloheptyl-3-(3,4,5-trimethoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-Cycloheptyl-3-(3,4,5-triméthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-cycloheptyl-3-(3,4,5-trimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-N-cycloheptyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
(E)-N-cycloheptyl-3-(3,4,5-trimethoxyphenyl)-2-propenamide
(E)-N-cycloheptyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
432541-74-7 [RN]
MFCD03144849
N-Cycloheptyl-3-(3,4,5-trimethoxy-phenyl)-acrylamide

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

ZINC00303603 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 533.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.3±30.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 93.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 105.51
    ACD/KOC (pH 5.5): 977.01
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 105.51
    ACD/KOC (pH 7.4): 977.01
    Polar Surface Area: 57 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 43.5±5.0 dyne/cm
    Molar Volume: 299.8±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 9E-008 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):  7.11
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.281E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -10.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1947
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2338  (months      )
   Biowin4 (Primary Survey Model) :   3.8035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5934
   Biowin6 (MITI Non-Linear Model):   0.3541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4550
 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):  1.2E-005 Pa (9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  75.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.1087 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 243.7687 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.532 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.527 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8138
      Log Koc:  3.911 

 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 = 2.041 (BCF = 109.8)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.687E+009  hours   (1.536E+008 days)
    Half-Life from Model Lake : 4.022E+010  hours   (1.676E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       1.98e-005       1.02         1000       
   Water     9.1             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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