ChemSpider 2D Image | 1-[1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone | C24H26FNO4

1-[1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone

  • Molecular FormulaC24H26FNO4
  • Average mass411.466 Da
  • Monoisotopic mass411.184601 Da
  • ChemSpider ID1860769

More details:

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

1-[1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[4-fluor-2,6-bis(hydroxymethyl)phenoxy]ethanon [German] [ACD/IUPAC Name]
1-[1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone [ACD/IUPAC Name]
1-[1-(3,4-Diméthylphényl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxyméthyl)phénoxy]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]- [ACD/Index Name]
1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-fluoro-2,6-dimethylol-phenoxy)ethanone

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

MLS000335440 [DBID]
SMR000250216 [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: 625.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 332.3±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 112.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 366.31
ACD/KOC (pH 5.5): 2381.27
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.31
ACD/KOC (pH 7.4): 2381.27
Polar Surface Area: 72 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 341.7±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-015  (Modified Grain method)
    Subcooled liquid VP: 5.2E-013 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):  0.3546
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-018  atm-m3/mole
   Group Method:   2.50E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.496E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -15.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4165
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8229  (months      )
   Biowin4 (Primary Survey Model) :   3.3072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2938
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1606
 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):  6.93E-011 Pa (5.2E-013 mm Hg)
  Log Koa (Koawin est  ): 20.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E+004 
       Octanol/air (Koa) model:  3.92E+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 = 183.8993 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1890
      Log Koc:  3.276 

 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 = 1.295 (BCF = 19.72)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.288E+014  hours   (9.535E+012 days)
    Half-Life from Model Lake : 2.496E+015  hours   (1.04E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       6.29e-005       1.4          1000       
   Water     7.62            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.06            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement