ChemSpider 2D Image | Tetrahydrozoline | C13H16N2


  • Molecular FormulaC13H16N2
  • Average mass200.279 Da
  • Monoisotopic mass200.131348 Da
  • ChemSpider ID5226

More details:

Featured data source

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

1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)- [ACD/Index Name]
2-(1,2,3,4-Tétrahydro-1-naphtalényl)-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
2-(1,2,3,4-Tetrahydro-1-naphthalenyl)-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-(1,2,3,4-Tetrahydro-1-naphthalinyl)-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
201-522-3 [EINECS]
84-22-0 [RN]
Tetrahydrozoline [Wiki]
Tetrizolina [Spanish] [INN]
Tetryzolinum [Latin]

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

BRN 0011442 [DBID]
C07912 [DBID]
DivK1c_000854 [DBID]
KBio1_000854 [DBID]
KBio2_001516 [DBID]
KBio2_004084 [DBID]
KBio2_006652 [DBID]
KBio3_001524 [DBID]
KBioGR_001561 [DBID]
KBioSS_001516 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1922 (estimated with error: 83) NIST Spectra mainlib_113857, replib_248105, replib_257498, replib_379881
    • Retention Index (Normal Alkane):

      1833 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 84220; 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
      1847.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 84220; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 393.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 191.8±22.1 °C
Index of Refraction: 1.656
Molar Refractivity: 60.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.42
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.10
Polar Surface Area: 24 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 165.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  31.09
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.510E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -5.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7615
   Biowin2 (Non-Linear Model)     :   0.7890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1626
   Biowin6 (MITI Non-Linear Model):   0.1555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2288
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 9.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.000662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.0503 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3134 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168E+004
      Log Koc:  4.336 

 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 = 2.137 (BCF = 137.2)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+004  hours   (777.6 days)
    Half-Life from Model Lake : 2.037E+005  hours   (8488 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0945          3.08         1000       
   Water     15.9            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.22e+003 hr


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