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Search term: MF = 'C_{27}H_{31}NO_{5}'
ChemSpider 2D Image | 2-{[3-(4-tert-Butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}-N-cyclohexylacetamide | C27H31NO5

2-{[3-(4-tert-Butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}-N-cyclohexylacetamide

  • Molecular FormulaC27H31NO5
  • Average mass449.539 Da
  • Monoisotopic mass449.220215 Da
  • ChemSpider ID1313511

More details:

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

2-{[3-(4-tert-Butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}-N-cyclohexylacetamide
Acetamide, N-cyclohexyl-2-[[3-[4-(1,1-dimethylethyl)phenoxy]-4-oxo-4H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
N-Cyclohexyl-2-({3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl}oxy)acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-({3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl}oxy)acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-({3-[4-(2-méthyl-2-propanyl)phénoxy]-4-oxo-4H-chromén-7-yl}oxy)acétamide [French] [ACD/IUPAC Name]
2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-N-cyclohexylacetamide
2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}-N-cyclohexylacetamide
692749-67-0 [RN]

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

ZINC01913257 [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: 635.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.3±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5608.98
ACD/KOC (pH 5.5): 16789.71
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5608.98
ACD/KOC (pH 7.4): 16789.71
Polar Surface Area: 74 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 369.0±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-013  (Modified Grain method)
    Subcooled liquid VP: 4.4E-011 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):  0.02669
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.394E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -10.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0038
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8415  (months      )
   Biowin4 (Primary Survey Model) :   3.2866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1042
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2436
 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):  5.87E-009 Pa (4.4E-011 mm Hg)
  Log Koa (Koawin est  ): 16.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  511 
       Octanol/air (Koa) model:  3.24E+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 = 291.8601 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.386 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.100000 E-17 cm3/molecule-sec
      Half-Life =     0.225 Days (at 7E11 mol/cm3)
      Half-Life =      5.393 Hrs
   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    :  562.9
      Log Koc:  2.750 

 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 = 3.583 (BCF = 3825)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.842E+009  hours   (7.674E+007 days)
    Half-Life from Model Lake : 2.009E+010  hours   (8.372E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.00995         0.756        1000       
   Water     4.87            1.44e+003    1000       
   Soil      48.4            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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