ChemSpider 2D Image | (2R,3R)-2,4-Dimethyl-1-oxo-3-pentanyl 2-(diphenylphosphino)benzoate | C26H27O3P

(2R,3R)-2,4-Dimethyl-1-oxo-3-pentanyl 2-(diphenylphosphino)benzoate

  • Molecular FormulaC26H27O3P
  • Average mass418.465 Da
  • Monoisotopic mass418.169769 Da
  • ChemSpider ID9661726

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2,4-Dimethyl-1-oxo-3-pentanyl 2-(diphenylphosphino)benzoate [ACD/IUPAC Name]
(2R,3R)-2,4-Dimethyl-1-oxo-3-pentanyl-2-(diphenylphosphino)benzoat [German] [ACD/IUPAC Name]
2-(Diphénylphosphino)benzoate de (2R,3R)-2,4-diméthyl-1-oxo-3-pentanyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(diphenylphosphino)-, (1R,2R)-2-methyl-1-(1-methylethyl)-3-oxopropyl ester [ACD/Index Name]

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

Density:
Boiling Point: 532.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.9±25.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22762.41
ACD/KOC (pH 5.5): 45759.67
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22762.41
ACD/KOC (pH 7.4): 45759.67
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.43E-008 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):  0.01472
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01847 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.500E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -10.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2633
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1866
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5054
 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):  3.24E-006 Pa (2.43E-008 mm Hg)
  Log Koa (Koawin est  ): 16.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3678 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.873E+005
      Log Koc:  5.837 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.119E-003  L/mol-sec
  Kb Half-Life at pH 8:      19.633  years  
  Kb Half-Life at pH 7:     196.332  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.991 (BCF = 9805)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.166E+009  hours   (9.024E+007 days)
    Half-Life from Model Lake : 2.363E+010  hours   (9.845E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.000105        5.54         1000       
   Water     3               900          1000       
   Soil      47.3            1.8e+003     1000       
   Sediment  49.7            8.1e+003     0          
     Persistence Time: 3.47e+003 hr

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