ChemSpider 2D Image | 2-(4-Isopropylphenyl)-3-(4-propionyl-2,6-dipropylphenyl)propanoic acid | C27H36O3

2-(4-Isopropylphenyl)-3-(4-propionyl-2,6-dipropylphenyl)propanoic acid

  • Molecular FormulaC27H36O3
  • Average mass408.573 Da
  • Monoisotopic mass408.266449 Da
  • ChemSpider ID9593260

More details:

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

2-(4-Isopropylphenyl)-3-(4-propionyl-2,6-dipropylphenyl)propanoic acid [ACD/IUPAC Name]
2-(4-Isopropylphenyl)-3-(4-propionyl-2,6-dipropylphenyl)propansäure [German] [ACD/IUPAC Name]
3-(4-propanoyl-2,6-dipropylphenyl)-2-[4-(propan-2-yl)phenyl]propanoic acid
Acide 2-(4-isopropylphényl)-3-(4-propionyl-2,6-dipropylphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[4-(1-methylethyl)phenyl]-4-(1-oxopropyl)-2,6-dipropyl- [ACD/Index Name]
2-(4-Isopropyl-phenyl)-3-(4-propionyl-2,6-dipropyl-phenyl)-propionic acid
CHEMBL371832
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL371832/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 537.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 293.0±26.6 °C
Index of Refraction: 1.544
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 9062.70
ACD/KOC (pH 5.5): 10157.81
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 151.32
ACD/KOC (pH 7.4): 169.60
Polar Surface Area: 54 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 391.6±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) =  8.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-011  (Modified Grain method)
    Subcooled liquid VP: 6.67E-009 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):  0.0006171
       log Kow used: 8.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007966 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.304E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.24  (KowWin est)
  Log Kaw used:  -8.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9059
   Biowin2 (Non-Linear Model)     :   0.5701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1915
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7896
 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):  8.89E-007 Pa (6.67E-009 mm Hg)
  Log Koa (Koawin est  ): 16.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6429 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.722E+005
      Log Koc:  5.236 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+007  hours   (5.85E+005 days)
    Half-Life from Model Lake : 1.532E+008  hours   (6.381E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0351          10.9         1000       
   Water     1.67            900          1000       
   Soil      37.3            1.8e+003     1000       
   Sediment  61              8.1e+003     0          
     Persistence Time: 3.8e+003 hr

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