ChemSpider 2D Image | (2S)-1-[(5-Methyl-1,2-oxazol-3-yl)amino]-1-oxo-N-(2-thienylmethyl)-2-propanaminium | C12H16N3O2S

(2S)-1-[(5-Methyl-1,2-oxazol-3-yl)amino]-1-oxo-N-(2-thienylmethyl)-2-propanaminium

  • Molecular FormulaC12H16N3O2S
  • Average mass266.339 Da
  • Monoisotopic mass266.095764 Da
  • ChemSpider ID5758625

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-[(5-Methyl-1,2-oxazol-3-yl)amino]-1-oxo-N-(2-thienylmethyl)-2-propanaminium [ACD/IUPAC Name]
(2S)-1-[(5-Methyl-1,2-oxazol-3-yl)amino]-1-oxo-N-(2-thienylmethyl)-2-propanaminium [German] [ACD/IUPAC Name]
(2S)-1-[(5-Méthyl-1,2-oxazol-3-yl)amino]-1-oxo-N-(2-thiénylméthyl)-2-propanaminium [French] [ACD/IUPAC Name]
2-Thiophenemethanaminium, N-[(1S)-1-methyl-2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl]- [ACD/Index Name]

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

ZINC04969194 [DBID]

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

Density:
Boiling Point: 472.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.8±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.58
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 76.31
Polar Surface Area: 100 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-006 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):  1801
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.978E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0399
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0511
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5608
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 13.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  5.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.8447 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.524 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2427
      Log Koc:  3.385 

 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 = 0.231 (BCF = 1.702)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.073E+010  hours   (2.114E+009 days)
    Half-Life from Model Lake : 5.534E+011  hours   (2.306E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.04e-007       0.984        1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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