ChemSpider 2D Image | 3-(2-Isopropylphenoxy)-4-oxo-4H-chromen-7-yl cyclohexanecarboxylate | C25H26O5

3-(2-Isopropylphenoxy)-4-oxo-4H-chromen-7-yl cyclohexanecarboxylate

  • Molecular FormulaC25H26O5
  • Average mass406.471 Da
  • Monoisotopic mass406.178009 Da
  • ChemSpider ID1276574

More details:

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

3-(2-Isopropylphenoxy)-4-oxo-4H-chromen-7-yl cyclohexanecarboxylate [ACD/IUPAC Name]
3-(2-Isopropylphenoxy)-4-oxo-4H-chromen-7-yl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de 3-(2-isopropylphénoxy)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3-[2-(1-methylethyl)phenoxy]-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
3-[2-(methylethyl)phenoxy]-4-oxochromen-7-yl cyclohexanecarboxylate

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

ZINC01776879 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.8±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: 270.5±18.1 °C
Index of Refraction: 1.587
Molar Refractivity: 112.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 7000.75
ACD/KOC (pH 5.5): 19676.38
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 7000.75
ACD/KOC (pH 7.4): 19676.38
Polar Surface Area: 62 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 334.8±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  0.008564
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.930E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -5.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5743
   Biowin2 (Non-Linear Model)     :   0.5644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3208
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9401
 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):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 12.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  0.396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.6333 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.860000 E-17 cm3/molecule-sec
      Half-Life =     0.616 Days (at 7E11 mol/cm3)
      Half-Life =     14.787 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4628
      Log Koc:  3.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.485E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.479  years  
  Kb Half-Life at pH 7:      14.794  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.271 (BCF = 1.866e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.701E+004  hours   (1126 days)
    Half-Life from Model Lake : 2.949E+005  hours   (1.229E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.0164          1.03         1000       
   Water     2.72            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

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