ChemSpider 2D Image | 7-Ethyl-4-methyl-9-{4-[2-(1-piperidinyl)ethoxy]phenyl}-9,10-dihydro-2-phenanthrenol | C30H35NO2

7-Ethyl-4-methyl-9-{4-[2-(1-piperidinyl)ethoxy]phenyl}-9,10-dihydro-2-phenanthrenol

  • Molecular FormulaC30H35NO2
  • Average mass441.604 Da
  • Monoisotopic mass441.266785 Da
  • ChemSpider ID8247551

More details:

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

2-Phenanthrenol, 7-ethyl-9,10-dihydro-4-methyl-9-[4-[2-(1-piperidinyl)ethoxy]phenyl]- [ACD/Index Name]
7-Ethyl-4-methyl-9-{4-[2-(1-piperidinyl)ethoxy]phenyl}-9,10-dihydro-2-phenanthrenol [German] [ACD/IUPAC Name]
7-Ethyl-4-methyl-9-{4-[2-(1-piperidinyl)ethoxy]phenyl}-9,10-dihydro-2-phenanthrenol [ACD/IUPAC Name]
7-Éthyl-4-méthyl-9-{4-[2-(1-pipéridinyl)éthoxy]phényl}-9,10-dihydro-2-phénanthrénol [French] [ACD/IUPAC Name]
7-ethyl-4-methyl-9-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-9,10-dihydrophenanthren-2-ol
7-Ethyl-4-methyl-9-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-9,10-dihydro-phenanthren-2-ol
CHEMBL30996

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

Density: 1.1±0.1 g/cm3
Boiling Point: 609.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 322.7±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 385.86
ACD/KOC (pH 5.5): 386.79
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 13512.19
ACD/KOC (pH 7.4): 13544.77
Polar Surface Area: 33 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 391.8±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) =  8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-014  (Modified Grain method)
    Subcooled liquid VP: 2.42E-011 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):  0.0006092
       log Kow used: 8.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.489E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (KowWin est)
  Log Kaw used:  -11.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7984
   Biowin2 (Non-Linear Model)     :   0.4950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6673  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2349
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1633
 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):  3.23E-009 Pa (2.42E-011 mm Hg)
  Log Koa (Koawin est  ): 19.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  930 
       Octanol/air (Koa) model:  6.25E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.4654 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.882 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.507E+008
      Log Koc:  8.178 

 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 = 3.300 (BCF = 1995)
       log Kow used: 8.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+010  hours   (4.237E+008 days)
    Half-Life from Model Lake : 1.109E+011  hours   (4.622E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00227         0.796        1000       
   Water     0.698           4.32e+003    1000       
   Soil      44.1            8.64e+003    1000       
   Sediment  55.2            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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