ChemSpider 2D Image | (2S)-2-[Acetyl(nitroso)amino]-3-(1H-indol-3-yl)propanoic acid | C13H13N3O4

(2S)-2-[Acetyl(nitroso)amino]-3-(1H-indol-3-yl)propanoic acid

  • Molecular FormulaC13H13N3O4
  • Average mass275.260 Da
  • Monoisotopic mass275.090607 Da
  • ChemSpider ID131038
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[Acetyl(nitroso)amino]-3-(1H-indol-3-yl)propanoic acid [ACD/IUPAC Name]
(2S)-2-[Acetyl(nitroso)amino]-3-(1H-indol-3-yl)propansäure [German] [ACD/IUPAC Name]
1H-Indole-3-propanoic acid, α-(acetylnitrosoamino)-, (αS)- [ACD/Index Name]
Acide (2S)-2-[acétyl(nitroso)amino]-3-(1H-indol-3-yl)propanoïque [French] [ACD/IUPAC Name]
(2S)-3-(1H-INDOL-3-YL)-2-(N-NITROSOACETAMIDO)PROPANOIC ACID
53602-74-7 [RN]
DL-N-Acetyl-N'-nitrosotryptophan
N-acetyl-nitrosotryptophan
N-Acetyl-N'-nitrosotryptophan

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.5±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 70.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 193.4±7.0 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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  1327
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9376.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -15.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7439
   Biowin2 (Non-Linear Model)     :   0.5794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8806  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7676  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0095
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1785
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 16.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  1.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1084 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1023
      Log Koc:  3.010 

 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: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+014  hours   (5.098E+012 days)
    Half-Life from Model Lake : 1.335E+015  hours   (5.561E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1e-009          1.23         1000       
   Water     31.6            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 632 hr




                    

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