ChemSpider 2D Image | (2E)-N-(Diphenylmethyl)-3-(4-isopropylphenyl)acrylamide | C25H25NO

(2E)-N-(Diphenylmethyl)-3-(4-isopropylphenyl)acrylamide

  • Molecular FormulaC25H25NO
  • Average mass355.472 Da
  • Monoisotopic mass355.193604 Da
  • ChemSpider ID1621873

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(Diphenylmethyl)-3-(4-isopropylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(Diphenylmethyl)-3-(4-isopropylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(Diphénylméthyl)-3-(4-isopropylphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(diphenylmethyl)-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-N-(DIPHENYLMETHYL)-3-(4-ISOPROPYLPHENYL)PROP-2-ENAMIDE
(2E)-N-(diphenylmethyl)-3-[4-(methylethyl)phenyl]prop-2-enamide
(2E)-N-(diphenylmethyl)-3-[4-(propan-2-yl)phenyl]prop-2-enamide
MFCD03394541
N-Benzhydryl-3-(4-isopropyl-phenyl)-acrylamide

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

ZINC02774143 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 344.9±15.1 °C
Index of Refraction: 1.610
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10212.94
ACD/KOC (pH 5.5): 25783.38
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10212.93
ACD/KOC (pH 7.4): 25783.35
Polar Surface Area: 29 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 327.5±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-011  (Modified Grain method)
    Subcooled liquid VP: 7.66E-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):  0.03644
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.509E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -9.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0993
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1100
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9859
 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):  1.02E-006 Pa (7.66E-009 mm Hg)
  Log Koa (Koawin est  ): 15.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94 
       Octanol/air (Koa) model:  1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0695 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  51.7295 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.481 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.677E+006
      Log Koc:  6.670 

 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 = 3.986 (BCF = 9684)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+008  hours   (6.258E+006 days)
    Half-Life from Model Lake : 1.638E+009  hours   (6.827E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.00458         4.36         1000       
   Water     3.04            900          1000       
   Soil      46.5            1.8e+003     1000       
   Sediment  50.4            8.1e+003     0          
     Persistence Time: 3.4e+003 hr

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