ChemSpider 2D Image | Terodiline | C20H27N

Terodiline

  • Molecular FormulaC20H27N
  • Average mass281.435 Da
  • Monoisotopic mass281.214355 Da
  • ChemSpider ID21952

More details:






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

15793-40-5 [RN]
2077
4,4-diphenyl-2-(tert-butylamino)butane
70KG06964W
benzenepropanamine, N-(1,1-dimethylethyl)-a-methyl-g-phenyl-
Benzenepropanamine, N-(1,1-dimethylethyl)-α-methyl-γ-phenyl-
Benzenepropanamine, N-(1,1-dimethylethyl)-α-methyl-γ-phenyl- [ACD/Index Name]
N-(1,1-Dimethylethyl)-a-methyl-g-phenylbenzenepropanamine
N-(1-Methyl-3,3-diphenylpropyl)-tert-butylamine
N-(2-Methyl-2-propanyl)-4,4-diphenyl-2-butanamin [German] [ACD/IUPAC Name]
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      2148 (estimated with error: 83) NIST Spectra mainlib_42330
    • Retention Index (Normal Alkane):

      1963.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 280 C; CAS no: 15793405; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hattori, H.; Yamada, T.; Suzuki, O., Gas Chromatography with Surface Ionization Detection in Forensic Analysis., J. Chromatogr. A, 674, 1994, 15-23.) NIST Spectra nist ri
      1952.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 280 C; CAS no: 15793405; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hattori, H.; Yamamoto, S.; Iwata, M.; Takashima, E.; Yamada, T.; Suzuki, O., Determination of diphenylmethane antihistaminic drugs and their analogues in body fluids by gas chromatography with surface ionization detection, J. Chromatogr., 581, 1992, 213-218.) NIST Spectra nist ri
      1908 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 15793405; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 390.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 168.9±17.0 °C
Index of Refraction: 1.534
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 11.20
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 7.07
ACD/KOC (pH 7.4): 22.81
Polar Surface Area: 12 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 294.4±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  131 @ 1 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.797
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.617E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -4.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8943
   Biowin2 (Non-Linear Model)     :   0.9292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0486
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3783
 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):  0.0104 Pa (7.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.00266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9119 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.661E+005
      Log Koc:  5.668 

 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 = 3.470 (BCF = 2952)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1658  hours   (69.09 days)
    Half-Life from Model Lake : 1.823E+004  hours   (759.5 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.44  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       0.0658          2.59         1000       
   Water     7.9             900          1000       
   Soil      48.8            1.8e+003     1000       
   Sediment  43.3            8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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