ChemSpider 2D Image | 7-[3-(4-Acetyl-3-methoxy-2-propylphenoxy)propoxy]-8-propyl-2-chromanecarboxylic acid | C28H36O7

7-[3-(4-Acetyl-3-methoxy-2-propylphenoxy)propoxy]-8-propyl-2-chromanecarboxylic acid

  • Molecular FormulaC28H36O7
  • Average mass484.581 Da
  • Monoisotopic mass484.246094 Da
  • ChemSpider ID102927

More details:






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

120072-59-5 [RN]
2H-1-Benzopyran-2-carboxylic acid, 7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-3,4-dihydro-8-propyl- [ACD/Index Name]
7-[3-(4-Acetyl-3-methoxy-2-propylphenoxy)propoxy]-8-propyl-2-chromancarbonsäure [German] [ACD/IUPAC Name]
7-[3-(4-Acetyl-3-methoxy-2-propylphenoxy)propoxy]-8-propyl-2-chromanecarboxylic acid [ACD/IUPAC Name]
Acide 7-[3-(4-acétyl-3-méthoxy-2-propylphénoxy)propoxy]-8-propyl-2-chromanecarboxylique [French] [ACD/IUPAC Name]
2H-1-Benzopyran-2-carboxylic acid, 7-(3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy)-3,4-dihydro-8-propyl-
2H-1-BENZOPYRAN-2-CARBOXYLICACID, 7-[3-(4-ACETYL-3-METHOXY-2-PROPYLPHENOXY)PROPOXY]-3,4-DIHYDRO-8-PROPYL-
7-(3-(4-Acetyl-3-methoxy-2-propylphenoxy)propoxy)-3,4-dihydro-8-propyl-2H-1-benzopyran-2-carboxylic acid
7-(3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy)-8-propylchroman-2-carboxylic acid
7-[3-(4-ACETYL-3-METHOXY-2-PROPYLPHENOXY)PROPOXY]-8-PROPYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-CARBOXYLIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EVH7O0422T [DBID]
SC-41930 [DBID]
UNII:EVH7O0422T [DBID]
SC 41930 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 658.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 214.1±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 133.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 53.92
ACD/KOC (pH 5.5): 130.12
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 2.78
ACD/KOC (pH 7.4): 6.72
Polar Surface Area: 91 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 419.1±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  0.002104
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010236 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.667E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -13.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2880
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0134  (months      )
   Biowin4 (Primary Survey Model) :   3.6148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4970
   Biowin6 (MITI Non-Linear Model):   0.1460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3270
 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):  7.87E-009 Pa (5.9E-011 mm Hg)
  Log Koa (Koawin est  ): 20.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  381 
       Octanol/air (Koa) model:  3.47E+007 
   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 = 235.8372 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.122E+005
      Log Koc:  5.327 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.477E+011  hours   (2.699E+010 days)
    Half-Life from Model Lake : 7.065E+012  hours   (2.944E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.000119        1.09         1000       
   Water     1.28            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 6.11e+003 hr




                    

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