ChemSpider 2D Image | Cyclohexyl [(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate | C21H24O5

Cyclohexyl [(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID1005490

More details:

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

[(6-Méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]acétate de cyclohexyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1,2,3,4-tetrahydro-6-methyl-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl [(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Cyclohexyl-[(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
cyclohexyl 2-((6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)acetate
cyclohexyl 2-(6-methyl-4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yloxy)acetate

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

EU-0046287 [DBID]
ZINC00952262 [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: 530.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 232.8±30.2 °C
Index of Refraction: 1.584
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1049.21
ACD/KOC (pH 5.5): 5057.47
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1049.21
ACD/KOC (pH 7.4): 5057.47
Polar Surface Area: 62 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 283.6±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 9.44E-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):  1.898
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.922 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 :   1.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.929E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -4.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.263
      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)    :   0.5732
   Biowin6 (MITI Non-Linear Model):   0.3296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1987
 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):  1.26E-005 Pa (9.44E-008 mm Hg)
  Log Koa (Koawin est  ): 8.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  4.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.00359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.4736 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.956 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.547501 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.255 Min
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1739
      Log Koc:  3.240 

 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 = 2.433 (BCF = 271.1)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        706  hours   (29.42 days)
    Half-Life from Model Lake :       7860  hours   (327.5 days)

 Removal In Wastewater Treatment:
    Total removal:              33.41  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.00  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0123          0.285        1000       
   Water     16.7            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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