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ChemSpider 2D Image | tolazoline | C10H12N2

tolazoline

  • Molecular FormulaC10H12N2
  • Average mass160.216 Da
  • Monoisotopic mass160.100052 Da
  • ChemSpider ID5303

More details:



Featured data source



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

1H-Imidazole, 4,5-dihydro-2-(phenylmethyl)- [ACD/Index Name]
2-(phenylmethyl)-4,5-dihydro-1H-imidazole
200-448-9 [EINECS]
2-benzyl-2-imidazoline
2-Benzyl-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-Benzyl-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-Benzyl-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
2-benzylimidazoline
4213
59-98-3 [RN]
More...

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

NSC 35110 [DBID]
293490_ALDRICH [DBID]
AIDS018851 [DBID]
AIDS-018851 [DBID]
BRN 0128757 [DBID]
C07147 [DBID]
Ciba 3259 [DBID]
DivK1c_000328 [DBID]
KBio1_000328 [DBID]
KBio2_001211 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar [H59095]
      26-36/37-60 Alfa Aesar [H59095]
      C04AB02 Wikidata Q413772
      M02AX02 Wikidata Q413772
    • Chemical Class:

      A member of the class of imidazoles that is 4,5-dihydro-1<element>H</element>-imidazole substituted by a benzyl group. ChEBI CHEBI:28502
      A member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a benzyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28502
    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-A0066
      GPCR/G protein MedChem Express HY-A0066
      GPCR/G protein; MedChem Express HY-A0066
      Tolazoline(NSC35110; Imidaline) is a non-selective competitive ?-adrenergic receptor antagonist.; IC50 value:; Target: ?-adrenoceptor antagonist; Tolazoline can be synthesized by the heterocyclation of the ethyl ester of iminophenzylacetic acid with ethylene diamine, which forms the desired product. MedChem Express HY-A0066
  • Gas Chromatography
    • Retention Index (Kovats):

      1587 (estimated with error: 83) NIST Spectra mainlib_245997, replib_238437, replib_247976
      1465 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 59983; Active phase: DB-1; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      1474 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Start T: 130 C; CAS no: 59983; Active phase: BP-1; Carrier gas: N2; Phase thickness: 1 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      1477 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 130 C; CAS no: 59983; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      1510 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 59983; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1490 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 59983; 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
      1510 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 59983; 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):

      1471 (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: 59983; 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: 59983; 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
      1490 (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: 59983; 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: 1.1±0.1 g/cm3
Boiling Point: 338.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 158.3±22.1 °C
Index of Refraction: 1.596
Molar Refractivity: 49.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.97
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.06
Polar Surface Area: 24 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 145.8±7.0 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) =  2.34
    Log Kow (Exper. database match) =  2.65
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-006  (Modified Grain method)
    MP  (exp database):  174 deg C
    Subcooled liquid VP: 8.39E-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):  372.6
       log Kow used: 2.65 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1318.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (exp database)
  Log Kaw used:  -5.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.9573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2603
   Biowin6 (MITI Non-Linear Model):   0.2404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2153
 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):  0.0112 Pa (8.39E-005 mm Hg)
  Log Koa (Koawin est  ): 8.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  5.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00959 
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.00412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5669 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3456
      Log Koc:  3.539 

 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 = 1.341 (BCF = 21.9)
       log Kow used: 2.65 (expkow database)

 Volatilization from Water:
    Henry LC:  5.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+004  hours   (596.2 days)
    Half-Life from Model Lake : 1.562E+005  hours   (6508 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.25            3.35         1000       
   Water     24.3            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.217           3.24e+003    0          
     Persistence Time: 506 hr




                    

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