Found 1 result

Search term: IZRPKIZLIFYYKR (Found by InChIKey (skeleton match))

ChemSpider 2D Image | phenyltoloxamine | C17H21NO

phenyltoloxamine

  • Molecular FormulaC17H21NO
  • Average mass255.355 Da
  • Monoisotopic mass255.162308 Da
  • ChemSpider ID6810

More details:



Featured data source



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

1N1&2OR B1R [WLN]
2-(2-Benzylphenoxy)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-(2-Benzylphenoxy)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(2-Benzylphénoxy)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-(2-Dimethylaminoethoxy)diphenylmethane
202-127-9 [EINECS]
2-Benzhydryl b-Dimethylaminoethyl Ether
2-Benzylphenyl b-Dimethylaminoethyl Ether
92-12-6 [RN]
Dimethyl{2-[2-benzylphenoxy]ethyl}amine
More...

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

644 [DBID]
AIDS033081 [DBID]
AIDS-033081 [DBID]
BRN 1986598 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2003 (estimated with error: 89) NIST Spectra mainlib_246471, replib_250561, replib_246469, replib_379739, replib_373976, replib_248078
      1960 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 92126; 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
    • Retention Index (Normal Alkane):

      1943.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 92126; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      1927.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 92126; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri
      1970 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 92126; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1938 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 92126; 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):

      1926 (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: 92126; 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: 92126; 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
      1925 (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: 92126; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 359.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 106.0±26.9 °C
Index of Refraction: 1.553
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.83
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 29.24
ACD/KOC (pH 7.4): 165.79
Polar Surface Area: 12 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 249.6±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000118  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  129.5
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-008  atm-m3/mole
   Group Method:   3.79E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.062E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -6.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7354
   Biowin2 (Non-Linear Model)     :   0.8562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2048  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1808
   Biowin6 (MITI Non-Linear Model):   0.0752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9304
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 9.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.00198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.9169 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.375E+004
      Log Koc:  4.528 

 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 = 2.221 (BCF = 166.4)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.469E+004  hours   (1029 days)
    Half-Life from Model Lake : 2.695E+005  hours   (1.123E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.48  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0623          1.86         1000       
   Water     16.1            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  2.32            8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement