ChemSpider 2D Image | MFCD00229093 | C13H14N2O3

MFCD00229093

  • Molecular FormulaC13H14N2O3
  • Average mass246.262 Da
  • Monoisotopic mass246.100449 Da
  • ChemSpider ID388950
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

218-912-4 [EINECS]
2280-01-5 [RN]
D-Tryptophan, N-acetyl- [ACD/Index Name]
MFCD00229093
N-Acetyl-D-tryptophan [ACD/IUPAC Name]
N-Acetyl-D-tryptophan [German] [ACD/IUPAC Name]
N-Acétyl-D-tryptophane [French] [ACD/IUPAC Name]
(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid
(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid; N-acetyl-D-tryptophan
(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid
More...

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

MFCD00065021 [DBID]
A6001_SIGMA [DBID]
A6376_SIGMA [DBID]
C03137 [DBID]
CHEBI:16734 [DBID]
DivK1c_000385 [DBID]
KBio1_000385 [DBID]
KBio2_001439 [DBID]
KBio2_004007 [DBID]
KBio2_006575 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 586.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 308.6±28.7 °C
Index of Refraction: 1.645
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 185.1±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    MP  (exp database):  189.5 deg C
    Subcooled liquid VP: 5.71E-008 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):  2512
       log Kow used: 1.16 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1200 mg/L (21 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35892 mg/L
    Wat Sol (Exper. database match) =  1200.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -14.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9678
   Biowin2 (Non-Linear Model)     :   0.9684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8905  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2224
   Biowin6 (MITI Non-Linear Model):   0.1027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3894
 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):  7.61E-006 Pa (5.71E-008 mm Hg)
  Log Koa (Koawin est  ): 15.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  1.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.6084 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.7
      Log Koc:  2.497 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+013  hours   (5.963E+011 days)
    Half-Life from Model Lake : 1.561E+014  hours   (6.505E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.02e-008       1.2          1000       
   Water     33.1            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr




                    

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