ChemSpider 2D Image | (+)-Benalaxyl | C20H23NO3

(+)-Benalaxyl

  • Molecular FormulaC20H23NO3
  • Average mass325.401 Da
  • Monoisotopic mass325.167786 Da
  • ChemSpider ID4590491
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(+)-Benalaxyl
1OVY1&NR B1 F1&V1R &&L or S Form [WLN]
97716-85-3 [RN]
L-Alanine, N-(2,6-dimethylphenyl)-N-(2-phenylacetyl)-, methyl ester [ACD/Index Name]
Methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-L-alaninate [ACD/IUPAC Name]
Methyl-N-(2,6-dimethylphenyl)-N-(phenylacetyl)-L-alaninat [German] [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-N-(2-phénylacétyl)-L-alaninate de méthyle [French] [ACD/IUPAC Name]
(+)-(S)-benalaxyl
(2S)-2-[(2,6-dimethylphenyl)-(1-oxo-2-phenylethyl)amino]propanoic acid methyl ester
(2S)-2-[(2,6-Dimethylphenyl)-(2-phenylacetyl)amino]propionic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06UBT0512C [DBID]
UNII-06UBT0512C [DBID]
ZINC00900560 [DBID]
  • Miscellaneous
    • Chemical Class:

      A methyl <element>N</element>-(2,6-dimethylphenyl)-<element>N</element>-(phenylacetyl)alaninate that is the less active <stereo>S</stereo>-enantiomer of benalaxyl. ChEBI CHEBI:82782

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

Density: 1.1±0.1 g/cm3
Boiling Point: 468.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.3±28.7 °C
Index of Refraction: 1.575
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 602.84
ACD/KOC (pH 5.5): 3401.41
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 602.90
ACD/KOC (pH 7.4): 3401.76
Polar Surface Area: 47 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 287.7±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) =  3.69
    Log Kow (Exper. database match) =  3.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-007  (Modified Grain method)
    MP  (exp database):  79 deg C
    VP  (exp database):  1.00E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 3.42E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.86
       log Kow used: 3.40 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  37 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2404 mg/L
    Wat Sol (Exper. database match) =  37.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.16E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (exp database)
  Log Kaw used:  -5.324  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2691
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2575
   Biowin6 (MITI Non-Linear Model):   0.1047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2955
 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):  0.00456 Pa (3.42E-005 mm Hg)
  Log Koa (Koawin est  ): 8.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000658 
       Octanol/air (Koa) model:  0.00013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0232 
       Mackay model           :  0.05 
       Octanol/air (Koa) model:  0.0103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3268 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4910
      Log Koc:  3.691 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.918 (BCF = 82.79)
       log Kow used: 3.40 (expkow database)

 Volatilization from Water:
    Henry LC:  1.16E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       9107  hours   (379.4 days)
    Half-Life from Model Lake :  9.95E+004  hours   (4146 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.256           9.39         1000       
   Water     16.2            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.93            8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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