ChemSpider 2D Image | Butyn | C18H30N2O2

Butyn

  • Molecular FormulaC18H30N2O2
  • Average mass306.443 Da
  • Monoisotopic mass306.230713 Da
  • ChemSpider ID2386

More details:



Featured data source



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

149-16-6 [RN]
1-Propanol, 3-(dibutylamino)-, 4-aminobenzoate (ester) [ACD/Index Name]
205-733-1 [EINECS]
205-734-7 [EINECS]
3-(Dibutylamino)-1-propanol 4-Aminobenzoate
3-(Dibutylamino)propyl 4-aminobenzoate [ACD/IUPAC Name]
3-(Dibutylamino)propyl-4-aminobenzoat [German] [ACD/IUPAC Name]
4-Aminobenzoate de 3-(dibutylamino)propyle [French] [ACD/IUPAC Name]
Butelline
Butyn
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B0647_SIGMA [DBID]
BRN 2135378 [DBID]
DivK1c_000864 [DBID]
KBio1_000864 [DBID]
KBio2_002042 [DBID]
KBio2_004610 [DBID]
KBio2_007178 [DBID]
KBio3_002827 [DBID]
KBioGR_000857 [DBID]
KBioSS_002042 [DBID]
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  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2415 (estimated with error: 89) NIST Spectra mainlib_113849, replib_335354, replib_248291, replib_250593
      2445 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.49 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 275 C; End time: 15 min; Start time: 2 min; CAS no: 149166; Active phase: SE-30; Phase thickness: 1.14 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri
      2471 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 149166; Active phase: SE-30; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri
      3646 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; CAS no: 149166; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2457 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 149166; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 149166; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2436 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 149166; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 149166; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      2422 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 149166; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri
      2450 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 149166; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 440.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.9±23.2 °C
Index of Refraction: 1.524
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 5.08
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 13.90
ACD/KOC (pH 7.4): 65.19
Polar Surface Area: 56 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 301.9±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  180 @ 0.11 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.47
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-011  atm-m3/mole
   Group Method:   2.94E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -8.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5537
   Biowin2 (Non-Linear Model)     :   0.9084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8691  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3801
   Biowin6 (MITI Non-Linear Model):   0.1742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2871
 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):  0.000803 Pa (6.02E-006 mm Hg)
  Log Koa (Koawin est  ): 13.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  2.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.5600 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6877
      Log Koc:  3.837 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.036E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.789  years  
  Kb Half-Life at pH 7:     107.893  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.720 (BCF = 52.47)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.486E+007  hours   (1.453E+006 days)
    Half-Life from Model Lake : 3.803E+008  hours   (1.585E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000492        1.81         1000       
   Water     14.9            360          1000       
   Soil      80.1            720          1000       
   Sediment  5               3.24e+003    0          
     Persistence Time: 819 hr




                    

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