ChemSpider 2D Image | Desmethylmaprotiline | C19H21N

Desmethylmaprotiline

  • Molecular FormulaC19H21N
  • Average mass263.377 Da
  • Monoisotopic mass263.167389 Da
  • ChemSpider ID106651

More details:

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

3-(Tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-1-propanamin [German] [ACD/IUPAC Name]
3-(Tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-1-propanamine [ACD/IUPAC Name]
3-(Tétracyclo[6.6.2.02,7.09,14]hexadéca-2,4,6,9,11,13-hexaén-1-yl)-1-propanamine [French] [ACD/IUPAC Name]
5721-37-9 [RN]
9,10-Ethanoanthracene-9(10H)-propanamine [ACD/Index Name]
9,10-ethanoanthracene-9(10h)-propylamine
Desmethylmaprotiline
3-{tetracyclo[6.6.2.0²,⁷.0⁹,¹⁴]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propan-1-amine
5892-42-2 [RN]
demethylmaprotiline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G1GL9J364N [DBID]
UNII:G1GL9J364N [DBID]
UNII-G1GL9J364N [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 401.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 191.3±12.3 °C
Index of Refraction: 1.625
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.91
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 9.07
Polar Surface Area: 26 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 235.1±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-006  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  70.13
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -5.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6467
   Biowin2 (Non-Linear Model)     :   0.3170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2732
   Biowin6 (MITI Non-Linear Model):   0.1215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3277
 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):  0.00371 Pa (2.78E-005 mm Hg)
  Log Koa (Koawin est  ): 9.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000809 
       Octanol/air (Koa) model:  0.00186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0284 
       Mackay model           :  0.0608 
       Octanol/air (Koa) model:  0.129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8216 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.562E+005
      Log Koc:  5.745 

 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 = 2.421 (BCF = 263.5)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.618E+004  hours   (1091 days)
    Half-Life from Model Lake : 2.857E+005  hours   (1.19E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.114           5.05         1000       
   Water     14.3            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  3.78            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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