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Search term: MF = 'C_{23}H_{23}NO_{2}'

ChemSpider 2D Image | N-(2-Methoxy-5-methylphenyl)-2-(2-phenylethyl)benzamide | C23H23NO2

N-(2-Methoxy-5-methylphenyl)-2-(2-phenylethyl)benzamide

  • Molecular FormulaC23H23NO2
  • Average mass345.434 Da
  • Monoisotopic mass345.172882 Da
  • ChemSpider ID639167

More details:






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

Benzamide, N-(2-methoxy-5-methylphenyl)-2-(2-phenylethyl)- [ACD/Index Name]
N-(2-Methoxy-5-methylphenyl)-2-(2-phenylethyl)benzamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-5-methylphenyl)-2-(2-phenylethyl)benzamide [ACD/IUPAC Name]
N-(2-Méthoxy-5-méthylphényl)-2-(2-phényléthyl)benzamide [French] [ACD/IUPAC Name]
449167-70-8 [RN]
Benzamide, N-(2-methoxy-5-methylphenyl)-2-phenethyl-
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD02965258
N-(2-methoxy-5-methylphenyl)[2-(2-phenylethyl)phenyl]carboxamide

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

A3603/0152686 [DBID]
ZINC00145333 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.3±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3892.33
ACD/KOC (pH 5.5): 12926.05
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3892.32
ACD/KOC (pH 7.4): 12926.01
Polar Surface Area: 38 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 302.1±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-011  (Modified Grain method)
    Subcooled liquid VP: 8E-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):  0.1298
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.161E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -9.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2172
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1209  (months      )
   Biowin4 (Primary Survey Model) :   3.4312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0354
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1757
 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):  1.07E-006 Pa (8E-009 mm Hg)
  Log Koa (Koawin est  ): 14.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5639 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.491E+004
      Log Koc:  4.740 

 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 = 3.543 (BCF = 3495)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+008  hours   (4.808E+006 days)
    Half-Life from Model Lake : 1.259E+009  hours   (5.245E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00456         6.33         1000       
   Water     4.08            1.44e+003    1000       
   Soil      60.3            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 4.22e+003 hr




                    

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