ChemSpider 2D Image | (5R,6S)-6-Phenyl-5-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-5,6,7,8-tetrahydro-2-naphthalenol | C28H31NO2

(5R,6S)-6-Phenyl-5-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-5,6,7,8-tetrahydro-2-naphthalenol

  • Molecular FormulaC28H31NO2
  • Average mass413.551 Da
  • Monoisotopic mass413.235474 Da
  • ChemSpider ID187585
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(5R,6S)-6-Phényl-5-{4-[2-(1-pyrrolidinyl)éthoxy]phényl}-5,6,7,8-tétrahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(5R,6S)-6-Phenyl-5-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-5,6,7,8-tetrahydro-2-naphthalenol [ACD/IUPAC Name]
(5R,6S)-6-Phenyl-5-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-5,6,7,8-tetrahydro-2-naphthalinol [German] [ACD/IUPAC Name]
2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R,6S)-
2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R-cis)-
2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-, (5R,6S)- [ACD/Index Name]
(-)-cis-5,6,7,8-Tetrahydro-6-phenyl-5-(p-(2-(1-pyrrolidinyl)ethoxy)phenyl)-2-naphthol.
(5R,6S)-
(5R,6S)-rel-5,6,7,8-tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-2-naphthalenol
180915-78-0 [RN]
More...

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

CP 336156 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 572.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 300.0±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 24.93
ACD/KOC (pH 5.5): 46.96
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 195.90
ACD/KOC (pH 7.4): 369.00
Polar Surface Area: 33 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 359.4±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-012  (Modified Grain method)
    Subcooled liquid VP: 3.1E-010 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):  0.1306
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019937 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 :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.958E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8852
   Biowin2 (Non-Linear Model)     :   0.8321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8262  (months      )
   Biowin4 (Primary Survey Model) :   2.8792  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1227
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7396
 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):  4.13E-008 Pa (3.1E-010 mm Hg)
  Log Koa (Koawin est  ): 18.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.6 
       Octanol/air (Koa) model:  4.34E+005 
   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 = 257.0753 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.957 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    :  5.372E+007
      Log Koc:  7.730 

 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 = 4.596 (BCF = 3.944e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+010  hours   (4.725E+008 days)
    Half-Life from Model Lake : 1.237E+011  hours   (5.154E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.000935        0.999        1000       
   Water     1.37            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 5.89e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form