ChemSpider 2D Image | 2EBS4A61GK | C25H26ClNO

2EBS4A61GK

  • Molecular FormulaC25H26ClNO
  • Average mass391.933 Da
  • Monoisotopic mass391.170288 Da
  • ChemSpider ID2299509

  • Double-bond stereo - Double-bond stereo

More details:

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

110503-61-2 [RN]
2-(4-((1Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N-methylethanamine
2-{4-[(1Z)-4-Chlor-1,2-diphenyl-1-buten-1-yl]phenoxy}-N-methylethanamin [German] [ACD/IUPAC Name]
2-{4-[(1Z)-4-Chloro-1,2-diphenyl-1-buten-1-yl]phenoxy}-N-methylethanamine [ACD/IUPAC Name]
2-{4-[(1Z)-4-Chloro-1,2-diphényl-1-butén-1-yl]phénoxy}-N-méthyléthanamine [French] [ACD/IUPAC Name]
2EBS4A61GK
Ethanamine, 2-(4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy)-N-methyl-, (Z)-
Ethanamine, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-N-methyl- [ACD/Index Name]
N-Desmethyl Toremifene
N-Desmethyltoremifene
More...

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 280.9±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 28.50
ACD/KOC (pH 5.5): 52.57
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 341.08
ACD/KOC (pH 7.4): 629.16
Polar Surface Area: 21 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 352.7±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-010  (Modified Grain method)
    Subcooled liquid VP: 3.07E-008 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):  0.1333
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.981E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -8.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9915
   Biowin2 (Non-Linear Model)     :   0.9274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1702  (months      )
   Biowin4 (Primary Survey Model) :   3.3118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0888
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3015
 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):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.3306 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   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
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.218E+007
      Log Koc:  7.086 

 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 = 4.186 (BCF = 1.534e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+007  hours   (6.708E+005 days)
    Half-Life from Model Lake : 1.756E+008  hours   (7.318E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.000155        0.0138       1000       
   Water     2.18            1.44e+003    1000       
   Soil      33.5            2.88e+003    1000       
   Sediment  64.3            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

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