ChemSpider 2D Image | N-Desmethyldroloxifene | C25H27NO2

N-Desmethyldroloxifene

  • Molecular FormulaC25H27NO2
  • Average mass373.487 Da
  • Monoisotopic mass373.204193 Da
  • ChemSpider ID2300010
  • Double-bond stereo - Double-bond stereo


More details:






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

3-[(1E)-1-{4-[2-(Methylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]phenol [ACD/IUPAC Name]
3-[(1E)-1-{4-[2-(Methylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]phenol [German] [ACD/IUPAC Name]
3-[(1E)-1-{4-[2-(Méthylamino)éthoxy]phényl}-2-phényl-1-butén-1-yl]phénol [French] [ACD/IUPAC Name]
83647-33-0 [RN]
N-Desmethyldroloxifene
Phenol, 3-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-, (E)-
Phenol, 3-[(1E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]- [ACD/Index Name]
1185241-63-7 [RN]
3-[(1E)-1-{4-[2-(METHYLAMINO)ETHOXY]PHENYL}-2-PHENYLBUT-1-EN-1-YL]PHENOL
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 275.7±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 9.21
ACD/KOC (pH 5.5): 23.42
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 109.53
ACD/KOC (pH 7.4): 278.43
Polar Surface Area: 41 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 339.7±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  2.788
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1852 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 :   2.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.711E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -12.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0994
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4185  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1685
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 17.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  1.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.2988 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.919 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1965.599854 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.840 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.069E+007
      Log Koc:  7.029 

 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 = 3.621 (BCF = 4174)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.312E+010  hours   (2.213E+009 days)
    Half-Life from Model Lake : 5.795E+011  hours   (2.415E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       3.52e-005       0.0138       1000       
   Water     5.04            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  39.6            8.1e+003     0          
     Persistence Time: 2.76e+003 hr




                    

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