ChemSpider 2D Image | zindoxifene | C21H21NO4

zindoxifene

  • Molecular FormulaC21H21NO4
  • Average mass351.396 Da
  • Monoisotopic mass351.147064 Da
  • ChemSpider ID59082

More details:

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

1H-Indol-5-ol, 2-[4- (acetyloxy)phenyl]-1-ethyl-3-methyl-, acetate (ester)
1H-Indol-5-ol, 2-[4-(acetyloxy)phenyl]-1-ethyl-3-methyl-, acetate (ester) [ACD/Index Name]
1IRS95M8DN
4-(5-Acetoxy-1-ethyl-3-methyl-1H-indol-2-yl)phenyl acetate [ACD/IUPAC Name]
4-(5-Acetoxy-1-ethyl-3-methyl-1H-indol-2-yl)phenyl-acetat [German] [ACD/IUPAC Name]
4-[5-(acetyloxy)-1-ethyl-3-methyl-1H-indol-2-yl]phenyl acetate
86111-26-4 [RN]
Acétate de 4-(5-acétoxy-1-éthyl-3-méthyl-1H-indol-2-yl)phényle [French] [ACD/IUPAC Name]
zindoxifene [INN]
zindoxifène [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5861 [DBID]
BRN 4885631 [DBID]
C14745 [DBID]
D 16726 [DBID]
D-16726 [DBID]
NCI60_003032 [DBID]
NSC 341952 [DBID]
NSC341952 [DBID]
NSC-341952 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.2±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 99.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 739.33
ACD/KOC (pH 5.5): 3936.55
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 739.33
ACD/KOC (pH 7.4): 3936.55
Polar Surface Area: 58 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 299.9±7.0 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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-007 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):  0.7191
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.514E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -7.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9833
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5038
   Biowin6 (MITI Non-Linear Model):   0.2515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0727
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 12.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  0.776 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8097 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.976E+004
      Log Koc:  4.599 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.575E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.116  days   
  Kb Half-Life at pH 7:      31.157  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.841 (BCF = 692.7)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.563E+006  hours   (1.485E+005 days)
    Half-Life from Model Lake : 3.887E+007  hours   (1.62E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00917         1.26         1000       
   Water     10.7            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  10              8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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