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ChemSpider 2D Image | Methyl beta-acetoxy-N-acetyl-2-nitrophenylalaninate | C14H16N2O7

Methyl β-acetoxy-N-acetyl-2-nitrophenylalaninate

  • Molecular FormulaC14H16N2O7
  • Average mass324.286 Da
  • Monoisotopic mass324.095764 Da
  • ChemSpider ID3841898

More details:






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

Methyl β-acetoxy-N-acetyl-2-nitrophenylalaninate [ACD/IUPAC Name]
Methyl-β-acetoxy-N-acetyl-2-nitrophenylalaninat [German] [ACD/IUPAC Name]
Phenylalanine, N-acetyl-β-(acetyloxy)-2-nitro-, methyl ester [ACD/Index Name]
β-Acétoxy-N-acétyl-2-nitrophénylalaninate de méthyle [French] [ACD/IUPAC Name]
methyl 2-(acetylamino)-3-acetyloxy-3-(2-nitrophenyl)propanoate

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

AE-641/30398022 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 497.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.5±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.81
ACD/KOC (pH 5.5): 137.37
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.81
ACD/KOC (pH 7.4): 137.37
Polar Surface Area: 128 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 247.2±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  815.9
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.387E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8466
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9348  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3476
   Biowin6 (MITI Non-Linear Model):   0.0595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3554
 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):  5.57E-005 Pa (4.18E-007 mm Hg)
  Log Koa (Koawin est  ): 14.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0538 
       Octanol/air (Koa) model:  28.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.66 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2907 E-12 cm3/molecule-sec
      Half-Life =     0.805 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.8
      Log Koc:  2.167 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.167E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.089  days   
  Kb Half-Life at pH 7:       3.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.011E+011  hours   (3.755E+010 days)
    Half-Life from Model Lake : 9.831E+012  hours   (4.096E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.6e-008        19.3         1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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