ChemSpider 2D Image | 7410 | C29H35NO2

7410

  • Molecular FormulaC29H35NO2
  • Average mass429.594 Da
  • Monoisotopic mass429.266785 Da
  • ChemSpider ID2300875
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-a-(p-(2-(dimethylamino)ethoxy)phenyl)-a'-ethyl-4'-isopropyl-4-stilbenol
129612-87-9 [RN]
4-((1Z)-1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-(4-isopropylphenyl)-1-buten-1-yl)phenol
4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-(4-isopropylphenyl)-1-buten-1-yl]phenol [German] [ACD/IUPAC Name]
4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-(4-isopropylphenyl)-1-buten-1-yl]phenol [ACD/IUPAC Name]
4-[(1Z)-1-{4-[2-(Diméthylamino)éthoxy]phényl}-2-(4-isopropylphényl)-1-butén-1-yl]phénol [French] [ACD/IUPAC Name]
4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-(4-isopropylphenyl)but-1-en-1-yl]phenol
7410
BGJ4Z7930W
Miproxifene
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 282.6±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 135.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.68
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 246.82
ACD/KOC (pH 5.5): 280.16
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 8563.43
ACD/KOC (pH 7.4): 9720.17
Polar Surface Area: 33 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 404.7±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-012  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  0.04719
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034077 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 :   9.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -11.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6402
   Biowin2 (Non-Linear Model)     :   0.1707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9184  (months      )
   Biowin4 (Primary Survey Model) :   2.9882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1522
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5265
 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):  6.69E-008 Pa (5.02E-010 mm Hg)
  Log Koa (Koawin est  ): 18.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.8 
       Octanol/air (Koa) model:  1.26E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.3541 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.968 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
   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    :  6.133E+007
      Log Koc:  7.788 

 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 = 4.429 (BCF = 2.684e+004)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+010  hours   (5.569E+008 days)
    Half-Life from Model Lake : 1.458E+011  hours   (6.075E+009 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       0.000113        0.0138       1000       
   Water     1.44            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.87e+003 hr




                    

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