ChemSpider 2D Image | Acetic acid 5-acetoxy-2-(7-acetoxy-2,2,4-trimethyl-chroman-4-yl)-phenyl ester | C24H26O7

Acetic acid 5-acetoxy-2-(7-acetoxy-2,2,4-trimethyl-chroman-4-yl)-phenyl ester

  • Molecular FormulaC24H26O7
  • Average mass426.459 Da
  • Monoisotopic mass426.167847 Da
  • ChemSpider ID2127893

More details:

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

1,3-Benzenediol, 4-[7-(acetyloxy)-3,4-dihydro-2,2,4-trimethyl-2H-1-benzopyran-4-yl]-, diacetate [ACD/Index Name]
4-(7-Acetoxy-2,2,4-trimethyl-3,4-dihydro-2H-chromen-4-yl)-1,3-phenylen-diacetat [German] [ACD/IUPAC Name]
4-(7-Acetoxy-2,2,4-trimethyl-3,4-dihydro-2H-chromen-4-yl)-1,3-phenylene diacetate [ACD/IUPAC Name]
Acetic acid 5-acetoxy-2-(7-acetoxy-2,2,4-trimethyl-chroman-4-yl)-phenyl ester
Diacétate de 4-(7-acétoxy-2,2,4-triméthyl-3,4-dihydro-2H-chromén-4-yl)-1,3-phénylène [French] [ACD/IUPAC Name]
[(4S)-4-(2,4-diacetyloxyphenyl)-2,2,4-trimethyl-3H-chromen-7-yl] acetate
[4-(2,4-diacetyloxyphenyl)-2,2,4-trimethyl-3H-chromen-7-yl] acetate
3-(acetyloxy)-4-[7-(acetyloxy)-2,2,4-trimethyl-3,4-dihydro-2H-chromen-4-yl]phenyl acetate
331269-94-4 [RN]
4-(7-acetoxy-2,2,4-trimethylchroman-4-yl)-1,3-phenylene diacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36472058 [DBID]
BAS 00368464 [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: 523.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 224.8±30.2 °C
    Index of Refraction: 1.535
    Molar Refractivity: 112.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 875.28
    ACD/KOC (pH 5.5): 4442.11
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 875.28
    ACD/KOC (pH 7.4): 4442.11
    Polar Surface Area: 88 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 361.2±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 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):  0.1334
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13685 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -8.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8311
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1950  (months      )
   Biowin4 (Primary Survey Model) :   3.6896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8766
   Biowin6 (MITI Non-Linear Model):   0.6785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3088
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  7.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3607 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.036E+005
      Log Koc:  5.015 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.516E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.231  days   
  Kb Half-Life at pH 7:      12.311  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.083 (BCF = 1211)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+007  hours   (7.441E+005 days)
    Half-Life from Model Lake : 1.948E+008  hours   (8.118E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.00259         7.47         1000       
   Water     6.54            1.44e+003    1000       
   Soil      77.1            2.88e+003    1000       
   Sediment  16.4            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

    Click to predict properties on the Chemicalize site


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