ChemSpider 2D Image | N,N-Dimethyl-2-[4-(8-phenyl-6,7-dihydro-5H-benzo[7]annulen-9-yl)phenoxy]ethanamine | C27H29NO

N,N-Dimethyl-2-[4-(8-phenyl-6,7-dihydro-5H-benzo[7]annulen-9-yl)phenoxy]ethanamine

  • Molecular FormulaC27H29NO
  • Average mass383.525 Da
  • Monoisotopic mass383.224915 Da
  • ChemSpider ID113700

More details:

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

Ethanamine, 2-(4-(6,7-dihydro-8-phenyl-5H-benzocyclohepten-9-yl)phenoxy)-N,N-dimethyl-
Ethanamine, 2-[4-(6,7-dihydro-8-phenyl-5H-benzocyclohepten-9-yl)phenoxy]-N,N-dimethyl- [ACD/Index Name]
N,N-Dimethyl-2-[4-(8-phenyl-6,7-dihydro-5H-benzo[7]annulen-9-yl)phenoxy]ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-[4-(8-phenyl-6,7-dihydro-5H-benzo[7]annulen-9-yl)phenoxy]ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-[4-(8-phényl-6,7-dihydro-5H-benzo[7]annulén-9-yl)phénoxy]éthanamine [French] [ACD/IUPAC Name]
103304-52-5 [RN]
6,7-Dihydro-8-phenyl-9-(4-(2-(dimethylamino)ethoxy)phenyl)-5-H-benzocycloheptene
6,7-Dpdmepb
Dimethyl-{2-[4-(6-phenyl-8,9-dihydro-7H-benzocyclohepten-5-yl)-phenoxy]-ethyl}-amine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 150.3±32.4 °C
Index of Refraction: 1.599
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.11
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 131.73
ACD/KOC (pH 5.5): 177.88
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 4492.15
ACD/KOC (pH 7.4): 6065.69
Polar Surface Area: 12 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 352.4±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-010  (Modified Grain method)
    Subcooled liquid VP: 5.04E-008 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):  0.06949
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.953E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -8.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6744
   Biowin2 (Non-Linear Model)     :   0.4910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9858  (months      )
   Biowin4 (Primary Survey Model) :   3.0199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1282
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5521
 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):  6.72E-006 Pa (5.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.2552 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1965.599976 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.840 Min
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.475E+007
      Log Koc:  7.169 

 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 = 4.488 (BCF = 3.075e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.26E+006  hours   (2.192E+005 days)
    Half-Life from Model Lake : 5.738E+007  hours   (2.391E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.000147        0.0138       1000       
   Water     1.73            1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.46e+003 hr

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