ChemSpider 2D Image | (3S,5R,6E)-7-[4,5-Bis(4-fluorophenyl)-2-isopropyl-1H-imidazol-1-yl]-3,5-dihydroxy-6-heptenoic acid | C25H26F2N2O4

(3S,5R,6E)-7-[4,5-Bis(4-fluorophenyl)-2-isopropyl-1H-imidazol-1-yl]-3,5-dihydroxy-6-heptenoic acid

  • Molecular FormulaC25H26F2N2O4
  • Average mass456.482 Da
  • Monoisotopic mass456.186066 Da
  • ChemSpider ID4943874

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,5R,6E)-7-[4,5-Bis(4-fluorophenyl)-2-isopropyl-1H-imidazol-1-yl]-3,5-dihydroxy-6-heptenoic acid [ACD/IUPAC Name]
(3S,5R,6E)-7-[4,5-Bis(4-fluorphenyl)-2-isopropyl-1H-imidazol-1-yl]-3,5-dihydroxy-6-heptensäure [German] [ACD/IUPAC Name]
6-Heptenoic acid, 7-[4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxy-, (3S,5R,6E)- [ACD/Index Name]
Acide (3S,5R,6E)-7-[4,5-bis(4-fluorophényl)-2-isopropyl-1H-imidazol-1-yl]-3,5-dihydroxy-6-hepténoïque [French] [ACD/IUPAC Name]
129443-92-1 [RN]
144501-27-9 [RN]
3,5-Dihydroxy-7-(4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-imidazol-1-yl)-6-heptenoic acid
6-Heptenoic acid, 7-(4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-imidazol-1-yl)-3,5-dihydroxy-, (R*,S*-(E))-(±)-
GR95030X

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

GR 92549 [DBID]
GR-92549 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 699.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 376.7±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 119.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 48.60
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 357.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-019  (Modified Grain method)
    Subcooled liquid VP: 2.89E-016 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):  0.26
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.573 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.855E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -14.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6449
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9862  (months      )
   Biowin4 (Primary Survey Model) :   3.7920  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0411
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1423
 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):  3.85E-014 Pa (2.89E-016 mm Hg)
  Log Koa (Koawin est  ): 19.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+007 
       Octanol/air (Koa) model:  1.47E+007 
   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 = 119.8632 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 127.4632 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.071 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1550
      Log Koc:  3.190 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.633E+013  hours   (1.93E+012 days)
    Half-Life from Model Lake : 5.054E+014  hours   (2.106E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0287          1.4          1000       
   Water     9.77            1.44e+003    1000       
   Soil      70.2            2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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