ChemSpider 2D Image | (2R,4S)-4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-{2-[4-(2-naphthyl)phenyl]ethyl}octanoic acid | C31H38O4

(2R,4S)-4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-{2-[4-(2-naphthyl)phenyl]ethyl}octanoic acid

  • Molecular FormulaC31H38O4
  • Average mass474.631 Da
  • Monoisotopic mass474.277008 Da
  • ChemSpider ID8680115

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,4S)-4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-{2-[4-(2-naphthyl)phenyl]ethyl}octanoic acid [ACD/IUPAC Name]
(2R,4S)-4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-{2-[4-(2-naphthyl)phenyl]ethyl}octansäure [German] [ACD/IUPAC Name]
Acide (2R,4S)-4-{[(2-méthyl-2-propanyl)oxy]carbonyl}-2-{2-[4-(2-naphtyl)phényl]éthyl}octanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 2-butyl-4-[2-[4-(2-naphthalenyl)phenyl]ethyl]-, 1-(1,1-dimethylethyl) ester, (2S,4R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 622.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 197.6±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 141.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.88
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 75571.97
ACD/KOC (pH 5.5): 54728.80
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 1190.58
ACD/KOC (pH 7.4): 862.22
Polar Surface Area: 64 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 435.1±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) =  9.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-013  (Modified Grain method)
    Subcooled liquid VP: 6.9E-011 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):  2.333e-005
       log Kow used: 9.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4004e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-011  atm-m3/mole
   Group Method:   1.44E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.006E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.42  (KowWin est)
  Log Kaw used:  -9.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7476
   Biowin2 (Non-Linear Model)     :   0.8441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8246  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0747
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1488
 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):  9.2E-009 Pa (6.9E-011 mm Hg)
  Log Koa (Koawin est  ): 18.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  326 
       Octanol/air (Koa) model:  8.87E+005 
   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 =  53.9013 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.634E+006
      Log Koc:  6.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.253E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.123  years  
  Kb Half-Life at pH 7:     351.230  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.858E+008  hours   (3.691E+007 days)
    Half-Life from Model Lake : 9.663E+009  hours   (4.026E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0367          4.76         1000       
   Water     1.75            900          1000       
   Soil      33.7            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 3.5e+003 hr

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