ChemSpider 2D Image | N-(3-Butoxypropyl)-Nalpha-(diphenylacetyl)phenylalaninamide | C30H36N2O3

N-(3-Butoxypropyl)-Nα-(diphenylacetyl)phenylalaninamide

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID3745261

More details:






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

Benzenepropanamide, N-(3-butoxypropyl)-α-[(2,2-diphenylacetyl)amino]- [ACD/Index Name]
N-(3-Butoxypropyl)-Nα-(2,2-diphénylacétyl)phénylalaninamide [French] [ACD/IUPAC Name]
N-(3-Butoxypropyl)-Nα-(diphenylacetyl)phenylalaninamid [German] [ACD/IUPAC Name]
N-(3-Butoxypropyl)-Nα-(diphenylacetyl)phenylalaninamide [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 717.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 387.9±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 140.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5854.17
ACD/KOC (pH 5.5): 17311.86
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5854.16
ACD/KOC (pH 7.4): 17311.84
Polar Surface Area: 67 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 430.5±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-016  (Modified Grain method)
    Subcooled liquid VP: 4.31E-013 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):  0.01658
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -12.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1975
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1352
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9442
 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):  5.75E-011 Pa (4.31E-013 mm Hg)
  Log Koa (Koawin est  ): 18.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E+004 
       Octanol/air (Koa) model:  2.93E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6157 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.229E+006
      Log Koc:  6.626 

 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 = 3.637 (BCF = 4336)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+011  hours   (6.075E+009 days)
    Half-Life from Model Lake : 1.591E+012  hours   (6.627E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0519          3.91         1000       
   Water     5.66            900          1000       
   Soil      48.3            1.8e+003     1000       
   Sediment  46              8.1e+003     0          
     Persistence Time: 2.32e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement