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ChemSpider 2D Image | Ethyl O-methyl-N-{4-[(4-methylphenyl)amino]-4-oxobutanoyl}-3-nitrotyrosinate | C23H27N3O7

Ethyl O-methyl-N-{4-[(4-methylphenyl)amino]-4-oxobutanoyl}-3-nitrotyrosinate

  • Molecular FormulaC23H27N3O7
  • Average mass457.476 Da
  • Monoisotopic mass457.184906 Da
  • ChemSpider ID2365605

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Ethyl O-methyl-N-{4-[(4-methylphenyl)amino]-4-oxobutanoyl}-3-nitrotyrosinate [ACD/IUPAC Name]
Ethyl-O-methyl-N-{4-[(4-methylphenyl)amino]-4-oxobutanoyl}-3-nitrotyrosinat [German] [ACD/IUPAC Name]
O-Méthyl-N-{4-[(4-méthylphényl)amino]-4-oxobutanoyl}-3-nitrotyrosinate d'éthyle [French] [ACD/IUPAC Name]
Tyrosine, O-methyl-N-[4-[(4-methylphenyl)amino]-1,4-dioxobutyl]-3-nitro-, ethyl ester [ACD/Index Name]
1214021-35-8 [RN]
AC1MJFDN
AGN-PC-05XSJH
AKOS000601560
CHEMBL1556457
ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00549596 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 728.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.4±3.0 kJ/mol
    Flash Point: 394.6±32.9 °C
    Index of Refraction: 1.585
    Molar Refractivity: 120.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 85.92
    ACD/KOC (pH 5.5): 843.38
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.92
    ACD/KOC (pH 7.4): 843.41
    Polar Surface Area: 140 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 360.7±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-016  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  1.079
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.565E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -15.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0604
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8426  (months      )
   Biowin4 (Primary Survey Model) :   3.6592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0974
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5725
 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):  8.79E-011 Pa (6.59E-013 mm Hg)
  Log Koa (Koawin est  ): 18.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E+004 
       Octanol/air (Koa) model:  1.18E+006 
   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 =  36.2681 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.539 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    :  7555
      Log Koc:  3.878 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.737 (BCF = 54.59)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+014  hours   (6.92E+012 days)
    Half-Life from Model Lake : 1.812E+015  hours   (7.549E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.000111        7.08         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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