ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-phenylpropanamide | C19H23NO3

N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-phenylpropanamide

  • Molecular FormulaC19H23NO3
  • Average mass313.391 Da
  • Monoisotopic mass313.167786 Da
  • ChemSpider ID760574

More details:






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

Benzenepropanamide, N-[2-(3,4-dimethoxyphenyl)ethyl]- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-phenylpropanamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-3-phénylpropanamide [French] [ACD/IUPAC Name]
2878-60-6 [RN]
5529-96-4 [RN]
AC1LHXRF
AC1Q4CJK
AGN-PC-0JXCB9
CHEMBL1905918
More...

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

AK-968/11368476 [DBID]
BIM-0022937.P001 [DBID]
CBMicro_022995 [DBID]
ZINC00311782 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.1±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.73
ACD/KOC (pH 5.5): 938.34
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.73
ACD/KOC (pH 7.4): 938.34
Polar Surface Area: 48 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 286.4±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-007 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):  14.21
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.746E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -10.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3097
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2085  (months      )
   Biowin4 (Primary Survey Model) :   3.6231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3509
   Biowin6 (MITI Non-Linear Model):   0.2009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2718
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5885 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.343E+004
      Log Koc:  4.370 

 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 = 1.877 (BCF = 75.32)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+009  hours   (4.376E+007 days)
    Half-Life from Model Lake : 1.146E+010  hours   (4.773E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       4.58e-005       3.74         1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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