ChemSpider 2D Image | 7-(4-Methoxyphenyl)-4,7-dioxoheptanoic acid | C14H16O5

7-(4-Methoxyphenyl)-4,7-dioxoheptanoic acid

  • Molecular FormulaC14H16O5
  • Average mass264.274 Da
  • Monoisotopic mass264.099762 Da
  • ChemSpider ID1554682

More details:

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

24090-40-2 [RN]
7-(4-Methoxyphenyl)-4,7-dioxoheptanoic acid [ACD/IUPAC Name]
7-(4-Methoxy-phenyl)-4,7-dioxo-heptanoic acid
7-(4-Methoxyphenyl)-4,7-dioxoheptansäure [German] [ACD/IUPAC Name]
Acide 7-(4-méthoxyphényl)-4,7-dioxoheptanoïque [French] [ACD/IUPAC Name]
Benzeneheptanoic acid, 4-methoxy-γ,ζ-dioxo- [ACD/Index Name]
13513-82-1 [RN]
1H-Pyrrolo[2,3-b]pyridin-5-ol,1-methyl-
1-Methyl-1H-pyrrolo[2,3-b]pyridin-5-ol [ACD/IUPAC Name]
7-(4-methoxyphenyl)-4,7-dioxo-heptanoic acid
More...

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

A2989/0125947 [DBID]
BAS 03633984 [DBID]
MFCD02257796 [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: 492.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 186.9±18.1 °C
Index of Refraction: 1.530
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.15
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 219.2±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-007  (Modified Grain method)
    Subcooled liquid VP: 5.45E-006 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):  7951
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16382 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-015  atm-m3/mole
   Group Method:   2.28E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -12.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8400
   Biowin2 (Non-Linear Model)     :   0.7758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8767  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8847  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7687
   Biowin6 (MITI Non-Linear Model):   0.7753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0598
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000727 Pa (5.45E-006 mm Hg)
  Log Koa (Koawin est  ): 13.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00413 
       Octanol/air (Koa) model:  9.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0100 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.175E+011  hours   (1.739E+010 days)
    Half-Life from Model Lake : 4.554E+012  hours   (1.898E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.09e-008       8.55         1000       
   Water     35.2            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 605 hr

Click to predict properties on the Chemicalize site


Advertisement