ChemSpider 2D Image | phenindamine | C19H19N

phenindamine

  • Molecular FormulaC19H19N
  • Average mass261.361 Da
  • Monoisotopic mass261.151764 Da
  • ChemSpider ID10817

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Thephorin
1,2,3,4-Tetrahydro-2-methyl-9-phenyl-2-azafluorene
1H-Indeno[2,1-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-9-phenyl- [ACD/Index Name]
2,3,4,9-Tetrahydro-2-methyl-9-phenyl-1H-indeno[2,1-c]pyridine
201-443-4 [EINECS]
2-Methyl-9-phenyl-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin [German] [ACD/IUPAC Name]
2-Methyl-9-phenyl-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridine [ACD/IUPAC Name]
2-Méthyl-9-phényl-2,3,4,9-tétrahydro-1H-indéno[2,1-c]pyridine [French] [ACD/IUPAC Name]
2-Methyl-9-phenyl-2,3,4,9-tetrahydro-1-pyridindene
4170
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0221083 [DBID]
C07790 [DBID]
NU 1504 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2215 (estimated with error: 83) NIST Spectra mainlib_246503, replib_246500, replib_246504
      2180 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 82882; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Maurer, H.; Pfleger, K., Identification and Differentiation of Alkylamine Antihistamines and Their Metabolites in Urine by Computerized Gas Chromatography-Mass Spectrometry, J. Chromatogr., 430, 1988, 31-41.) NIST Spectra nist ri
      2158 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 82882; 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
      2147 (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: 82882; 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
    • Retention Index (Normal Alkane):

      2167 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 82882; 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):

      2109 (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: 82882; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 183.0±25.6 °C
Index of Refraction: 1.653
Molar Refractivity: 83.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 6.43
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 48.59
ACD/KOC (pH 7.4): 271.05
Polar Surface Area: 3 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 227.0±5.0 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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-006  (Modified Grain method)
    MP  (exp database):  91 deg C
    Subcooled liquid VP: 3.66E-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):  52.24
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.569E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -5.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6006
   Biowin2 (Non-Linear Model)     :   0.3660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1190  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0265
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4004
 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):  0.00488 Pa (3.66E-005 mm Hg)
  Log Koa (Koawin est  ): 9.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000615 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0469 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6136 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.0343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.852E+005
      Log Koc:  5.268 

 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 = 2.546 (BCF = 351.8)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+004  hours   (573.3 days)
    Half-Life from Model Lake : 1.502E+005  hours   (6260 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.00109         0.0253       1000       
   Water     16.5            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  6.5             8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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