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Search term: MF = 'C_{20}H_{23}N'

ChemSpider 2D Image | N,N-Dimethyl-2-(5-methylene-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl)ethanamine | C20H23N

N,N-Dimethyl-2-(5-methylene-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl)ethanamine

  • Molecular FormulaC20H23N
  • Average mass277.403 Da
  • Monoisotopic mass277.183044 Da
  • ChemSpider ID476312

More details:






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

5H-Dibenzo[a,d]cycloheptene-10-ethanamine, 10,11-dihydro-N,N-dimethyl-5-methylene- [ACD/Index Name]
N,N-Dimethyl-2-(5-methylen-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl)ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-(5-methylene-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl)ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-(5-méthylène-10,11-dihydro-5H-dibenzo[a,d][7]annulén-10-yl)éthanamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-2-(5-methylene-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-10-yl)ethanamine
dimethyl[2-(11-methylene(5,6-dihydrodibenzo[b,e][7]annulen-5-yl))ethyl]amine
Dimethyl-[2-(5-methylene-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-10-yl)-ethyl]-amine maleate
Kinome_3792
N,N-dimethyl-2-(5-methylene-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl)ethanamine maleate
N,N-dimethyl-2-(5-methylidene-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl)ethanamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 397.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 173.5±16.2 °C
Index of Refraction: 1.597
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 6.72
ACD/KOC (pH 5.5): 18.49
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 63.06
ACD/KOC (pH 7.4): 173.49
Polar Surface Area: 3 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 263.7±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-006  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  0.7709
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -5.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5196
   Biowin2 (Non-Linear Model)     :   0.1193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1816  (months      )
   Biowin4 (Primary Survey Model) :   3.0224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0857
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4596
 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):  0.00475 Pa (3.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000632 
       Octanol/air (Koa) model:  0.0092 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  0.424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.0148 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.525E+005
      Log Koc:  5.656 

 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 = 3.114 (BCF = 1301)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+004  hours   (699.4 days)
    Half-Life from Model Lake : 1.833E+005  hours   (7636 days)

 Removal In Wastewater Treatment:
    Total removal:              76.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0142          0.675        1000       
   Water     9.15            1.44e+003    1000       
   Soil      65.8            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 2.18e+003 hr




                    

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