ChemSpider 2D Image | (2E)-N-(Diphenylmethyl)-3-(3,4,5-trimethoxyphenyl)acrylamide | C25H25NO4

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

  • Molecular FormulaC25H25NO4
  • Average mass403.470 Da
  • Monoisotopic mass403.178345 Da
  • ChemSpider ID1002705

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(Diphenylmethyl)-3-(3,4,5-trimethoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(Diphenylmethyl)-3-(3,4,5-trimethoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(Diphénylméthyl)-3-(3,4,5-triméthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(diphenylmethyl)-3-(3,4,5-trimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-N-(diphenylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)-2-propenamide
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)acrylamide
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
433236-40-9 [RN]
MFCD03405628

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

ZINC00947774 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 625.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 331.8±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 119.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1081.72
    ACD/KOC (pH 5.5): 5169.16
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1081.72
    ACD/KOC (pH 7.4): 5169.15
    Polar Surface Area: 57 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 349.4±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):  564.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-012  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  0.8477
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -13.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4175
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1230  (months      )
   Biowin4 (Primary Survey Model) :   3.7122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3266
   Biowin6 (MITI Non-Linear Model):   0.0795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2592
 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):  7.97E-008 Pa (5.98E-010 mm Hg)
  Log Koa (Koawin est  ): 17.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.6 
       Octanol/air (Koa) model:  1.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.6828 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 238.3428 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.539 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.565E+006
      Log Koc:  6.194 

 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 = 2.488 (BCF = 307.9)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+012  hours   (6.266E+010 days)
    Half-Life from Model Lake : 1.641E+013  hours   (6.836E+011 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       8.69e-006       1.05         1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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