ChemSpider 2D Image | oxolamine | C14H19N3O

oxolamine

  • Molecular FormulaC14H19N3O
  • Average mass245.320 Da
  • Monoisotopic mass245.152817 Da
  • ChemSpider ID13143

More details:



Featured data source



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

1,2,4-Oxadiazole-5-ethanamine, N,N-diethyl-3-phenyl- [ACD/Index Name]
1453
213-493-4 [EINECS]
3-Phenyl-5-(b-diethylaminoethyl)-1,2,4-oxadiazole
683-m
959-14-8 [RN]
N,N-Diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine [ACD/IUPAC Name]
N,N-Diéthyl-2-(3-phényl-1,2,4-oxadiazol-5-yl)éthanamine [French] [ACD/IUPAC Name]
oxolamina [Spanish] [INN]
More...

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

90BEA145GY [DBID]
AF 438 [DBID]
AIDS156048 [DBID]
AIDS-156048 [DBID]
BRN 0527181 [DBID]
NSC100298 (CITRATE) [DBID]
Prestwick0_000826 [DBID]
Prestwick1_000826 [DBID]
SPBio_002672 [DBID]
UNII:90BEA145GY [DBID]
More...
  • Miscellaneous
    • Safety:

      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1869 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 959148; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 364.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.4±28.4 °C
Index of Refraction: 1.531
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.49
Polar Surface Area: 42 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 230.1±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  127 @ 0.4 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2483
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  857.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -7.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6083
   Biowin2 (Non-Linear Model)     :   0.4203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1422  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0319
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7007
 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):  0.0124 Pa (9.32E-005 mm Hg)
  Log Koa (Koawin est  ): 9.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  0.000596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00864 
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.0455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.9272 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9570
      Log Koc:  3.981 

 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 = 1.115 (BCF = 13.03)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.97E+005  hours   (1.654E+004 days)
    Half-Life from Model Lake : 4.331E+006  hours   (1.805E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0171          2.49         1000       
   Water     18.5            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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