ChemSpider 2D Image | 4-Nitrophenyl N-acetyltryptophanate | C19H17N3O5

4-Nitrophenyl N-acetyltryptophanate

  • Molecular FormulaC19H17N3O5
  • Average mass367.355 Da
  • Monoisotopic mass367.116821 Da
  • ChemSpider ID90291

More details:

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

1990-34-7 [RN]
4-Nitrophenyl N-acetyltryptophanate [ACD/IUPAC Name]
4-Nitrophenyl-N-acetyltryptophanat [German] [ACD/IUPAC Name]
N-Acetyltryptophan 4-nitrophenyl ester
N-Acétyltryptophanate de 4-nitrophényle [French] [ACD/IUPAC Name]
Tryptophan, N-acetyl-, 4-nitrophenyl ester [ACD/Index Name]
14009-92-8 [RN]
4-NITROPHENYL 2-ACETAMIDO-3-(1H-INDOL-3-YL)PROPANOATE
94424-68-7 [RN]
Ac-Trp-ONp
More...

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

NSC 270076 [DBID]
NSC270076 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 687.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.5±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 98.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.55
ACD/KOC (pH 5.5): 732.46
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.55
ACD/KOC (pH 7.4): 732.46
Polar Surface Area: 117 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 267.9±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-013  (Modified Grain method)
    Subcooled liquid VP: 2.1E-010 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):  15.84
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -14.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7066
   Biowin2 (Non-Linear Model)     :   0.9329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2289  (months      )
   Biowin4 (Primary Survey Model) :   3.5752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1300
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0001
 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):  2.8E-008 Pa (2.1E-010 mm Hg)
  Log Koa (Koawin est  ): 17.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  5.77E+004 
   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 = 210.0350 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 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    :  4.221E+004
      Log Koc:  4.625 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.460E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.799  days   
  Kb Half-Life at pH 7:      17.988  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.191 (BCF = 15.51)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.741E+013  hours   (1.559E+012 days)
    Half-Life from Model Lake : 4.081E+014  hours   (1.7E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       1.26e-006       1.22         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

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