ChemSpider 2D Image | N-Formyl-D-tryptophan | C12H12N2O3

N-Formyl-D-tryptophan

  • Molecular FormulaC12H12N2O3
  • Average mass232.235 Da
  • Monoisotopic mass232.084793 Da
  • ChemSpider ID599931

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

D-Tryptophan, N-formyl- [ACD/Index Name]
N-Formyl-D-tryptophan [German] [ACD/IUPAC Name]
N-Formyl-D-tryptophan [ACD/IUPAC Name]
N-Formyl-D-tryptophane [French] [ACD/IUPAC Name]
367453-01-8 [RN]
38854-43-2 [RN]
FOR-D-TRP-OH

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

Density: 1.4±0.1 g/cm3
Boiling Point: 590.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 310.9±28.7 °C
Index of Refraction: 1.664
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 168.8±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  4.101e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2599e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -14.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9745
   Biowin2 (Non-Linear Model)     :   0.9740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9215  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0351  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2637
   Biowin6 (MITI Non-Linear Model):   0.1441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 14.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8126 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.9
      Log Koc:  1.919 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+013  hours   (4.229E+011 days)
    Half-Life from Model Lake : 1.107E+014  hours   (4.614E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.5e-008        1.15         1000       
   Water     38              360          1000       
   Soil      62              720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 586 hr

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