ChemSpider 2D Image | Pa 155A | C14H15N3O2

Pa 155A

  • Molecular FormulaC14H15N3O2
  • Average mass257.288 Da
  • Monoisotopic mass257.116425 Da
  • ChemSpider ID182220

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(5S)-5-[(1R)-1-(1H-Indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5H)-on [German] [ACD/IUPAC Name]
(5S)-5-[(1R)-1-(1H-Indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5H)-one [ACD/IUPAC Name]
(5S)-5-[(1R)-1-(1H-Indol-3-yl)éthyl]-2-(méthylamino)-1,3-oxazol-4(5H)-one [French] [ACD/IUPAC Name]
[S-(R*,S*)]-5-[1-(1H-Indol-3-yl)ethyl]-2-(methylamino)-4(5H)-oxazolone
21200-24-8 [RN]
2-Methylamino-5a-(b-indolyl)ethyl-2-oxazolin-4-one
4(5H)-Oxazolone, 5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-, (5S)- [ACD/Index Name]
indolmycin
Pa 155A
ZMC93U2C8P
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5<element>H</element>)-one which is substituted at the 2 and 5-<ital>pro</ital>-<stereo>S</stereo> positions by methylamino and [(1<stereo>R< /stereo>)-1-(1<element>H</element>-indol-3-yl)ethyl] groups, respectively. ChEBI CHEBI:79394
      A member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by methylamino and [(1<stereo>R<; /stereo>)-1-(1H-indol-3-yl)ethyl] groups, respe ctively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79394
      A member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by methylamino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. ChEBI CHEBI:79394

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

Density: 1.4±0.1 g/cm3
Boiling Point: 420.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.3±26.5 °C
Index of Refraction: 1.670
Molar Refractivity: 70.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.40
ACD/KOC (pH 5.5): 211.05
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.40
ACD/KOC (pH 7.4): 211.05
Polar Surface Area: 66 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 188.6±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 6.61E-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):  7567
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40060 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.995E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6797
   Biowin2 (Non-Linear Model)     :   0.4831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0087
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1579
 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):  8.81E-005 Pa (6.61E-007 mm Hg)
  Log Koa (Koawin est  ): 13.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.551 
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.9849 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.604 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.009E+004
      Log Koc:  4.004 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.03E+011  hours   (3.763E+010 days)
    Half-Life from Model Lake : 9.851E+012  hours   (4.105E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.8e-008        0.92         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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