ChemSpider 2D Image | 1-(2-Methyl-2-propanyl) 2-(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl) (2S)-1,2-pyrrolidinedicarboxylate | C22H25NO6

1-(2-Methyl-2-propanyl) 2-(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl) (2S)-1,2-pyrrolidinedicarboxylate

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID1390694

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1,2-Pyrrolidinedicarboxylate de 1-(2-méthyl-2-propanyle) et de 2-(4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yle) [French] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl) 2-(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl) (2S)-1,2-pyrrolidinedicarboxylate [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) 2-(1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl) ester, (2S)- [ACD/Index Name]
(S)-1-tert-butyl 2-(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate
1217725-48-8 [RN]
1-tert-butyl 2-(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate
tert-butyl (2S)-2-[(4-oxo(1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl))oxycarbonyl]pyrrolidinecarboxylate

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

ZINC02106688 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 563.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.8±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 103.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 391.05
ACD/KOC (pH 5.5): 2495.33
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 391.05
ACD/KOC (pH 7.4): 2495.33
Polar Surface Area: 82 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 303.8±5.0 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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-010  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  0.7854
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.936E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -7.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8013
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7695  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3860
   Biowin6 (MITI Non-Linear Model):   0.1345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2944
 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):  6.72E-006 Pa (5.04E-008 mm Hg)
  Log Koa (Koawin est  ): 11.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.9557 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.032501 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.106 Min
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6511
      Log Koc:  3.814 

 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 = 2.541 (BCF = 347.4)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+006  hours   (7.776E+004 days)
    Half-Life from Model Lake : 2.036E+007  hours   (8.483E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0162          0.462        1000       
   Water     15.5            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  5.95            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement