ChemSpider 2D Image | 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-chromen-7-yl acetate | C27H34O4

2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-chromen-7-yl acetate

  • Molecular FormulaC27H34O4
  • Average mass422.556 Da
  • Monoisotopic mass422.245697 Da
  • ChemSpider ID223807

More details:

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

2,2-dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-chromen-7-yl acetate [ACD/IUPAC Name]
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
2H-1-Benzopyran-7-ol, 2,2-dibutyl-3-(4-methoxyphenyl)-4-methyl-, acetate [ACD/Index Name]
Acétate de 2,2-dibutyl-3-(4-méthoxyphényl)-4-méthyl-2H-chromén-7-yle [French] [ACD/IUPAC Name]
[2,2-dibutyl-3-(4-methoxyphenyl)-4-methylchromen-7-yl] acetate
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-olacetate
2,2-dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-yl acetate
2,2-DIBUTYL-3-(4-METHOXYPHENYL)-4-METHYL-CHROMEN-7-YL] ACETATE
5188-50-1 [RN]

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

C15061 [DBID]
NSC80630 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of chromenes that is 2<element>H</element>-1-benzopyran-7-ol acetate substituted butyl groups at positions 2 and 2, a methyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. ChEBI CHEBI:79581
      A member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted butyl groups at positions 2 and 2, a methyl group at position 4 and a 4-methoxyphenyl group at position 3 respect ively. ChEBI CHEBI:79581
      A member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted butyl groups at positions 2 and 2, a methyl group at position 4 and a 4-methoxyphenyl group at; position 3 respe ctively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79581

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 223.8±30.2 °C
Index of Refraction: 1.529
Molar Refractivity: 123.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.01
ACD/LogD (pH 5.5): 7.67
ACD/BCF (pH 5.5): 398816.25
ACD/KOC (pH 5.5): 355308.66
ACD/LogD (pH 7.4): 7.67
ACD/BCF (pH 7.4): 398816.25
ACD/KOC (pH 7.4): 355308.66
Polar Surface Area: 45 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 402.0±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) =  8.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-010  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  0.0001019
       log Kow used: 8.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.581e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.59  (KowWin est)
  Log Kaw used:  -5.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0173
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6739  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0060  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6129
   Biowin6 (MITI Non-Linear Model):   0.3390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5157
 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):  5.16E-006 Pa (3.87E-008 mm Hg)
  Log Koa (Koawin est  ): 14.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.5756 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.321E+005
      Log Koc:  5.969 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.390E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.356  days   
  Kb Half-Life at pH 7:      33.565  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.630 (BCF = 426.1)
       log Kow used: 8.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.936E+004  hours   (1223 days)
    Half-Life from Model Lake : 3.204E+005  hours   (1.335E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00233         0.151        1000       
   Water     1.91            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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