ChemSpider 2D Image | 2-Acetoxy-5-[N-benzyl-N-(2-methyl-2-propanyl)glycyl]benzyl acetate | C24H29NO5

2-Acetoxy-5-[N-benzyl-N-(2-methyl-2-propanyl)glycyl]benzyl acetate

  • Molecular FormulaC24H29NO5
  • Average mass411.491 Da
  • Monoisotopic mass411.204559 Da
  • ChemSpider ID163593

More details:






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

2-Acetoxy-5-[N-benzyl-N-(2-methyl-2-propanyl)glycyl]benzyl acetate [ACD/IUPAC Name]
2-Acetoxy-5-[N-benzyl-N-(2-methyl-2-propanyl)glycyl]benzyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-acétoxy-5-[N-benzyl-N-(2-méthyl-2-propanyl)glycyl]benzyle [French] [ACD/IUPAC Name]
Ethanone, 1-(4-(acetyloxy)-3-((acetyloxy)methyl)phenyl)-2-((1,1-dimethylethyl)(phenylmethyl)amino)-
Ethanone, 1-[4-(acetyloxy)-3-[(acetyloxy)methyl]phenyl]-2-[(1,1-dimethylethyl)(phenylmethyl)amino]- [ACD/Index Name]
[2-(acetyloxymethyl)-4-[2-(tert-butyl-(phenylmethyl)amino)acetyl]phenyl] acetate
[2-acetyloxy-5-[2-[benzyl(tert-butyl)amino]acetyl]phenyl]methyl acetate
2-(N-Benzyl-N-tert-butylamino)-4'-hydroxy-3'-hydroxymethylacetophenone diacetate
2-Acetoxy-5-(2-(benzyl(tert-butyl)amino)acetyl)benzyl acetate
77430-27-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 534.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.2±30.1 °C
Index of Refraction: 1.548
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 119.45
ACD/KOC (pH 5.5): 641.00
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 676.41
ACD/KOC (pH 7.4): 3629.71
Polar Surface Area: 73 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 361.9±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  4.661
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.797E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -10.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6457
   Biowin2 (Non-Linear Model)     :   0.9384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1028  (months      )
   Biowin4 (Primary Survey Model) :   3.2532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2817
   Biowin6 (MITI Non-Linear Model):   0.0557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5530
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 15.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  260 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3598 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7243
      Log Koc:  3.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.456E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.470  days   
  Kb Half-Life at pH 7:      14.703  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.845 (BCF = 69.97)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.048E+009  hours   (8.532E+007 days)
    Half-Life from Model Lake : 2.234E+010  hours   (9.308E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       1.82e-005       2.84         1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr




                    

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