ChemSpider 2D Image | 4-[({[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)methyl]cyclohexanecarboxylate | C24H30NO6

4-[({[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)methyl]cyclohexanecarboxylate

  • Molecular FormulaC24H30NO6
  • Average mass428.499 Da
  • Monoisotopic mass428.207855 Da
  • ChemSpider ID1394400

  • Charge - Charge

More details:

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

4-[({[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)methyl]cyclohexancarboxylat [German] [ACD/IUPAC Name]
4-[({[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)methyl]cyclohexanecarboxylate [ACD/IUPAC Name]
4-[({2-[(4-Butyl-8-méthyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}amino)méthyl]cyclohexanecarboxylate [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[[2-[(4-butyl-8-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]amino]methyl]-, ion(1-) [ACD/Index Name]

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

ZINC02114540 [DBID]

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

Density:
Boiling Point: 690.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 371.5±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 130.80
ACD/KOC (pH 5.5): 692.92
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 2.12
ACD/KOC (pH 7.4): 11.23
Polar Surface Area: 105 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-015  (Modified Grain method)
    Subcooled liquid VP: 4.37E-012 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):  1.371
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7612
   Biowin2 (Non-Linear Model)     :   0.9392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9903  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3073  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4576
   Biowin6 (MITI Non-Linear Model):   0.0721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5991
 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):  5.83E-010 Pa (4.37E-012 mm Hg)
  Log Koa (Koawin est  ): 16.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E+003 
       Octanol/air (Koa) model:  5.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.9447 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.924 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    31.590000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     52.239 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    :  1150
      Log Koc:  3.061 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.186E+011  hours   (9.11E+009 days)
    Half-Life from Model Lake : 2.385E+012  hours   (9.938E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0199          0.407        1000       
   Water     20              360          1000       
   Soil      78.6            720          1000       
   Sediment  1.37            3.24e+003    0          
     Persistence Time: 593 hr

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