ChemSpider 2D Image | pramoxine | C17H27NO3

pramoxine

  • Molecular FormulaC17H27NO3
  • Average mass293.401 Da
  • Monoisotopic mass293.199097 Da
  • ChemSpider ID4717

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Featured data source



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

205-425-7 [EINECS]
4-[3-(4-Butoxyphenoxy)propyl]morpholin [German] [ACD/IUPAC Name]
4-[3-(4-Butoxyphenoxy)propyl]morpholine [ACD/IUPAC Name]
4-[3-(4-Butoxyphénoxy)propyl]morpholine [French] [ACD/IUPAC Name]
g-Morpholinopropyl 4-n-Butoxyphenyl Ether
Morpholine, 4-[3-(4-butoxyphenoxy)propyl]- [ACD/Index Name]
p-Butoxyphenyl g-Morpholinopropyl Ether
pramoxine [Wiki]
140-65-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0239059 [DBID]
C07892 [DBID]
CHEBI:8357 [DBID]
DivK1c_000882 [DBID]
KBio1_000882 [DBID]
KBio2_001860 [DBID]
KBio2_004428 [DBID]
KBio2_006996 [DBID]
KBio3_001930 [DBID]
KBioGR_001547 [DBID]
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  • Gas Chromatography
    • Retention Index (Kovats):

      2257 (estimated with error: 89) NIST Spectra mainlib_113844, replib_248004, replib_246730, replib_246731, replib_379330
      2275 (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: 140658; 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
      2263 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 210 C; CAS no: 140658; Active phase: OV-101; Data type: Kovats RI; Authors: Delbeke, F.T.; Debackere, M.; Desmet, N., Detection of some local anaesthetics in horse urine and plasma by gas-liquid chromatography, J. Chromatogr., 206, 1981, 594-599.) NIST Spectra nist ri
      2270 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 220 C; CAS no: 140658; Active phase: OV-101; Data type: Kovats RI; Authors: Delbeke, F.T.; Debackere, M.; Desmet, N., Detection of some local anaesthetics in horse urine and plasma by gas-liquid chromatography, J. Chromatogr., 206, 1981, 594-599.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2281 (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: 140658; 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: 140658; 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):

      2248 (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: 140658; 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
      2270 (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: 140658; 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: 427.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 123.5±23.2 °C
Index of Refraction: 1.505
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 3.03
ACD/KOC (pH 5.5): 25.75
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 88.93
ACD/KOC (pH 7.4): 756.23
Polar Surface Area: 31 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 284.6±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-006  (Modified Grain method)
    BP  (exp database):  196 @ 6 mm Hg deg C
    Subcooled liquid VP: 3.33E-005 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):  160.9
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-010  atm-m3/mole
   Group Method:   1.17E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.198E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -7.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4275
   Biowin2 (Non-Linear Model)     :   0.3847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5550
   Biowin6 (MITI Non-Linear Model):   0.4445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2431
 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):  0.00444 Pa (3.33E-005 mm Hg)
  Log Koa (Koawin est  ): 11.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000676 
       Octanol/air (Koa) model:  0.0612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0238 
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  0.83 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.4776 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1661
      Log Koc:  3.220 

 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 = 1.941 (BCF = 87.26)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.572E+005  hours   (3.572E+004 days)
    Half-Life from Model Lake : 9.351E+006  hours   (3.896E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00776         1.33         1000       
   Water     12.6            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.772           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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