ChemSpider 2D Image | GSK5182 | C27H31NO3

GSK5182

  • Molecular FormulaC27H31NO3
  • Average mass417.540 Da
  • Monoisotopic mass417.230408 Da
  • ChemSpider ID5254630

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-2-PHENYLPENT-1-ENYL)PHENOL
4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenyl-1-penten-1-yl]phenol [German] [ACD/IUPAC Name]
4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenyl-1-penten-1-yl]phenol [ACD/IUPAC Name]
4-[(1Z)-1-{4-[2-(Diméthylamino)éthoxy]phényl}-5-hydroxy-2-phényl-1-pentén-1-yl]phénol [French] [ACD/IUPAC Name]
4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-en-1-yl]phenol
877387-37-6 [RN]
Benzenebutanol, δ-[[4-[2-(dimethylamino)ethoxy]phenyl](4-hydroxyphenyl)methylene]-, (δZ)- [ACD/Index Name]
GSK5182
(?Z)?-?-?[[4-?[2-?(dimethylamino)?ethoxy]?phenyl]?(4-?hydroxyphenyl)?methylene]?-?Benzenebutanol
(E/Z)-GSK5182
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 567.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 297.1±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 15.55
ACD/KOC (pH 5.5): 38.79
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 542.85
ACD/KOC (pH 7.4): 1354.45
Polar Surface Area: 53 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 368.7±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-014  (Modified Grain method)
    Subcooled liquid VP: 3.02E-012 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):  6.672
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.337 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 :   2.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -16.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8780
   Biowin2 (Non-Linear Model)     :   0.7171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2019  (months      )
   Biowin4 (Primary Survey Model) :   3.2085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1604
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8989
 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):  4.03E-010 Pa (3.02E-012 mm Hg)
  Log Koa (Koawin est  ): 20.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+003 
       Octanol/air (Koa) model:  1.87E+008 
   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 = 276.1850 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.884 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.278E+006
      Log Koc:  6.106 

 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 = 2.383 (BCF = 241.8)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.27E+014  hours   (2.196E+013 days)
    Half-Life from Model Lake :  5.75E+015  hours   (2.396E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       4.3e-006        0.0138       1000       
   Water     6.75            1.44e+003    1000       
   Soil      78.5            2.88e+003    1000       
   Sediment  14.8            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

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