ChemSpider 2D Image | Diphenyl methyl[1-(1-naphthyl)-2-propanyl]malonate | C29H26O4

Diphenyl methyl[1-(1-naphthyl)-2-propanyl]malonate

  • Molecular FormulaC29H26O4
  • Average mass438.514 Da
  • Monoisotopic mass438.183105 Da
  • ChemSpider ID201382

More details:






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

Diphenyl methyl[1-(1-naphthyl)-2-propanyl]malonate [ACD/IUPAC Name]
Diphenyl-methyl[1-(1-naphthyl)-2-propanyl]malonat [German] [ACD/IUPAC Name]
Méthyl[1-(1-naphtyl)-2-propanyl]malonate de diphényle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-methyl-2-[1-methyl-2-(1-naphthalenyl)ethyl]-, diphenyl ester [ACD/Index Name]

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

NSC26814 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 304.2±29.9 °C
Index of Refraction: 1.615
Molar Refractivity: 129.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 66995.34
ACD/KOC (pH 5.5): 99097.63
ACD/LogD (pH 7.4): 6.65
ACD/BCF (pH 7.4): 66995.34
ACD/KOC (pH 7.4): 99097.63
Polar Surface Area: 53 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 370.4±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-011  (Modified Grain method)
    Subcooled liquid VP: 6.78E-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):  0.001813
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00022275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.985E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0141
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1968
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7872
 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):  9.04E-007 Pa (6.78E-009 mm Hg)
  Log Koa (Koawin est  ): 14.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32 
       Octanol/air (Koa) model:  43.9 
   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 =  62.1130 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.066 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    :  3.18E+006
      Log Koc:  6.502 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.811E-005  L/mol-sec
  Kb Half-Life at pH 8:     781.200  years  
  Kb Half-Life at pH 7:    7811.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.795 (BCF = 6.242e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.758E+005  hours   (3.649E+004 days)
    Half-Life from Model Lake : 9.554E+006  hours   (3.981E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0481          4.13         1000       
   Water     2.06            900          1000       
   Soil      31.6            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 3.19e+003 hr




                    

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