ChemSpider 2D Image | Butyl 4-{[2-(4-methoxyphenyl)-1-oxo-1H-inden-3-yl]amino}benzoate | C27H25NO4

Butyl 4-{[2-(4-methoxyphenyl)-1-oxo-1H-inden-3-yl]amino}benzoate

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID3126357

More details:

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

4-{[2-(4-Méthoxyphényl)-1-oxo-1H-indén-3-yl]amino}benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(4-methoxyphenyl)-1-oxo-1H-inden-3-yl]amino]-, butyl ester [ACD/Index Name]
Butyl 4-{[2-(4-methoxyphenyl)-1-oxo-1H-inden-3-yl]amino}benzoate [ACD/IUPAC Name]
Butyl-4-{[2-(4-methoxyphenyl)-1-oxo-1H-inden-3-yl]amino}benzoat [German] [ACD/IUPAC Name]
4-[2-(4-Methoxy-phenyl)-3-oxo-3H-inden-1-ylamino]-benzoic acid butyl ester
BUTYL 4-[[2-(4-METHOXYPHENYL)-3-OXOINDEN-1-YL]AMINO]BENZOATE
butyl 4-{[2-(4-methoxyphenyl)-1-oxoinden-3-yl]amino}benzoate
BUTYL 4-{[2-(4-METHOXYPHENYL)-3-OXOINDEN-1-YL]AMINO}BENZOATE
GNF-PF-4100

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

A2796/0118156 [DBID]
EU-0076648 [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: 599.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.4±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18868.66
ACD/KOC (pH 5.5): 40009.43
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18868.66
ACD/KOC (pH 7.4): 40009.43
Polar Surface Area: 65 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 344.8±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-012  (Modified Grain method)
    Subcooled liquid VP: 9.77E-010 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):  0.00471
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00098656 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.661E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -12.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7316
   Biowin2 (Non-Linear Model)     :   0.9399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1870
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0278
 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):  1.3E-007 Pa (9.77E-010 mm Hg)
  Log Koa (Koawin est  ): 19.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23 
       Octanol/air (Koa) model:  4.91E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1750 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.000 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.709E+004
      Log Koc:  4.827 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.257E-004  L/mol-sec
  Kb Half-Life at pH 8:      41.782  years  
  Kb Half-Life at pH 7:     417.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.547 (BCF = 3522)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.431E+011  hours   (1.013E+010 days)
    Half-Life from Model Lake : 2.652E+012  hours   (1.105E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       2.54e-005       0.858        1000       
   Water     2.06            900          1000       
   Soil      42.5            1.8e+003     1000       
   Sediment  55.4            8.1e+003     0          
     Persistence Time: 3.86e+003 hr

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