ChemSpider 2D Image | benzoctamine | C18H19N

benzoctamine

  • Molecular FormulaC18H19N
  • Average mass249.350 Da
  • Monoisotopic mass249.151749 Da
  • ChemSpider ID26444

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1-(9,10-ethanoanthracen-9(10H)-yl)-N-methylmethanamine
1-(Methylaminomethyl)dibenzo[b,e]bicyclo[2.2.2]octadiene
17243-39-9 [RN]
2465
734MM7Y191
9-(Methylaminomethyl)-9,10-dihydro-9,10-ethanoanthracene
9,10-Ethanoanthracene-9(10H)-methanamine, N-methyl- [ACD/Index Name]
benzoctamina [Spanish] [INN]
benzoctamine [INN]
benzoctamine [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2811058 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2004 (estimated with error: 174) NIST Spectra mainlib_120512
    • Retention Index (Normal Alkane):

      2082 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 17243399; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 17243399; 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
      2069 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 17243399; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) 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: 372.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 181.1±11.4 °C
Index of Refraction: 1.619
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.04
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 2.97
ACD/KOC (pH 7.4): 16.34
Polar Surface Area: 12 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 223.7±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-006  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  231.8
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -5.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6534
   Biowin2 (Non-Linear Model)     :   0.3616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2165
   Biowin6 (MITI Non-Linear Model):   0.0822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4593
 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):  0.0116 Pa (8.68E-005 mm Hg)
  Log Koa (Koawin est  ): 9.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  0.00046 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00928 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.0355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.2603 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.266E+005
      Log Koc:  5.355 

 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 = 2.023 (BCF = 105.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.046E+004  hours   (852.3 days)
    Half-Life from Model Lake : 2.233E+005  hours   (9304 days)

 Removal In Wastewater Treatment:
    Total removal:              13.98  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0891          2.81         1000       
   Water     16.3            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  1.3             8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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