ChemSpider 2D Image | 2-(3-Benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl) 1-(2-methyl-2-propanyl) 1,2-pyrrolidinedicarboxylate | C28H31NO6

2-(3-Benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl) 1-(2-methyl-2-propanyl) 1,2-pyrrolidinedicarboxylate

  • Molecular FormulaC28H31NO6
  • Average mass477.549 Da
  • Monoisotopic mass477.215149 Da
  • ChemSpider ID3024770

More details:

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

1,2-Pyrrolidinedicarboxylate de 2-(3-benzyl-4,7-diméthyl-2-oxo-2H-chromén-5-yle) et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) 2-[4,7-dimethyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-5-yl] ester [ACD/Index Name]
2-(3-Benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl) 1-(2-methyl-2-propanyl) 1,2-pyrrolidinedicarboxylate [ACD/IUPAC Name]
2-(3-Benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)-1-(2-methyl-2-propanyl)-1,2-pyrrolidindicarboxylat [German] [ACD/IUPAC Name]
2-O-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 627.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.5±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 129.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 12085.61
    ACD/KOC (pH 5.5): 29085.49
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 12085.61
    ACD/KOC (pH 7.4): 29085.49
    Polar Surface Area: 82 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 388.3±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-012  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  0.006332
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.173E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9469
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1126  (months      )
   Biowin4 (Primary Survey Model) :   3.5932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0745
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4007
 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):  6.92E-008 Pa (5.19E-010 mm Hg)
  Log Koa (Koawin est  ): 14.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.4 
       Octanol/air (Koa) model:  54.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.2069 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.193 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.487499 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.791 Min
   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    :  2.017E+005
      Log Koc:  5.305 

 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 = 3.986 (BCF = 9676)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.478E+006  hours   (3.949E+005 days)
    Half-Life from Model Lake : 1.034E+008  hours   (4.308E+006 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       0.00473         0.394        1000       
   Water     2.75            1.44e+003    1000       
   Soil      36.1            2.88e+003    1000       
   Sediment  61.1            1.3e+004     0          
     Persistence Time: 3.9e+003 hr

    Click to predict properties on the Chemicalize site


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