ChemSpider 2D Image | (2S)-N-[(S)-(4-Methoxyphenyl)(phenyl)methyl]-3-methyl-2-phenylbutanamide | C25H27NO2

(2S)-N-[(S)-(4-Methoxyphenyl)(phenyl)methyl]-3-methyl-2-phenylbutanamide

  • Molecular FormulaC25H27NO2
  • Average mass373.487 Da
  • Monoisotopic mass373.204193 Da
  • ChemSpider ID854277
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-N-[(S)-(4-Methoxyphenyl)(phenyl)methyl]-3-methyl-2-phenylbutanamid [German] [ACD/IUPAC Name]
(2S)-N-[(S)-(4-Methoxyphenyl)(phenyl)methyl]-3-methyl-2-phenylbutanamide [ACD/IUPAC Name]
(2S)-N-[(S)-(4-Méthoxyphényl)(phényl)méthyl]-3-méthyl-2-phénylbutanamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-[(S)-(4-methoxyphenyl)phenylmethyl]-α-(1-methylethyl)-, (αS)- [ACD/Index Name]

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

ZINC00633211 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 300.9±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8434.11
ACD/KOC (pH 5.5): 22482.76
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8434.12
ACD/KOC (pH 7.4): 22482.76
Polar Surface Area: 38 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 343.9±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-011  (Modified Grain method)
    Subcooled liquid VP: 7.02E-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):  0.05363
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.820E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -10.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2226
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2306  (months      )
   Biowin4 (Primary Survey Model) :   3.5327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0311
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9063
 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):  9.36E-007 Pa (7.02E-009 mm Hg)
  Log Koa (Koawin est  ): 15.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  1.93E+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 =  59.1031 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.881E+006
      Log Koc:  6.274 

 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 = 3.736 (BCF = 5444)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.321E+008  hours   (2.634E+007 days)
    Half-Life from Model Lake : 6.896E+009  hours   (2.873E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.000934        4.34         1000       
   Water     3.09            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  42.3            1.3e+004     0          
     Persistence Time: 4.76e+003 hr




                    

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