ChemSpider 2D Image | Cyclohexyl 2-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoate | C21H24O5

Cyclohexyl 2-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoate

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID2071287

More details:

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

2-[(4-Oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]propanoate de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl 2-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoate [ACD/IUPAC Name]
Cyclohexyl-2-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[(1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-, cyclohexyl ester [ACD/Index Name]
449739-55-3 [RN]
cyclohexyl 2-((4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)propanoate
cyclohexyl 2-(4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yloxy)propanoate

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

ChemDiv2_001195 [DBID]
EU-0046277 [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: 529.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 232.4±30.2 °C
Index of Refraction: 1.582
Molar Refractivity: 94.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1206.86
ACD/KOC (pH 5.5): 5590.47
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1206.86
ACD/KOC (pH 7.4): 5590.47
Polar Surface Area: 62 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 284.7±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-007 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):  2.449
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.296 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.400E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -4.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5789
   Biowin2 (Non-Linear Model)     :   0.9357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7817  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4793
   Biowin6 (MITI Non-Linear Model):   0.2296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4641
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 8.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  3.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.00314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.6598 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.348 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
      Half-Life =     0.030 Days (at 7E11 mol/cm3)
      Half-Life =     43.118 Min
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1704
      Log Koc:  3.231 

 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 = 2.333 (BCF = 215.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        833  hours   (34.71 days)
    Half-Life from Model Lake :       9246  hours   (385.2 days)

 Removal In Wastewater Treatment:
    Total removal:              27.45  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.09  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0177          0.408        1000       
   Water     17              900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  3.49            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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