ChemSpider 2D Image | N,N-Diethyl-2-[4-(6-methoxy-2-phenyl-3,4-dihydro-1-naphthalenyl)phenoxy]ethanamine | C29H33NO2

N,N-Diethyl-2-[4-(6-methoxy-2-phenyl-3,4-dihydro-1-naphthalenyl)phenoxy]ethanamine

  • Molecular FormulaC29H33NO2
  • Average mass427.578 Da
  • Monoisotopic mass427.251129 Da
  • ChemSpider ID144561

More details:

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

Ethanamine, 2-[4-(3,4-dihydro-6-methoxy-2-phenyl-1-naphthalenyl)phenoxy]-N,N-diethyl- [ACD/Index Name]
N,N-Diéthyl-2-[4-(6-méthoxy-2-phényl-3,4-dihydro-1-naphtalényl)phénoxy]éthanamine [French] [ACD/IUPAC Name]
N,N-Diethyl-2-[4-(6-methoxy-2-phenyl-3,4-dihydro-1-naphthalenyl)phenoxy]ethanamine [ACD/IUPAC Name]
N,N-Diethyl-2-[4-(6-methoxy-2-phenyl-3,4-dihydro-1-naphthalinyl)phenoxy]ethanamin [German] [ACD/IUPAC Name]
1178-99-0 [RN]
1908-03-8 [RN]
2-(p-(6-Methoxy-2-phenyl-3,4-dihydro-1-naphthyl)phenoxy)triethylamine
n,n-diethyl-2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethanamine
Triethylamine, 2-(p-(6-methoxy-2-phenyl-3,4-dihydro-1-naphthyl)phenoxy)-
U 10520A

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

BRN 2065457 [DBID]
NSC70732 [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: 554.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 160.7±18.7 °C
Index of Refraction: 1.588
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.68
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 198.85
ACD/KOC (pH 5.5): 207.30
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 1494.35
ACD/KOC (pH 7.4): 1557.88
Polar Surface Area: 22 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 391.7±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-011  (Modified Grain method)
    Subcooled liquid VP: 6.85E-009 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):  0.01202
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.387E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -9.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7853
   Biowin2 (Non-Linear Model)     :   0.8302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8304  (months      )
   Biowin4 (Primary Survey Model) :   3.0334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0072
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1863
 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):  9.13E-007 Pa (6.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28 
       Octanol/air (Koa) model:  7.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.5306 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.123 Min
   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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.126E+007
      Log Koc:  7.327 

 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 = 4.386 (BCF = 2.433e+004)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.039E+007  hours   (2.933E+006 days)
    Half-Life from Model Lake : 7.679E+008  hours   (3.199E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.000141        0.0138       1000       
   Water     1.48            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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