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Search term: MF = 'C_{18}H_{24}O_{7}'
ChemSpider 2D Image | 5-(2,3,4-Trimethoxyphenyl)-4-nonenedioic acid | C18H24O7

5-(2,3,4-Trimethoxyphenyl)-4-nonenedioic acid

  • Molecular FormulaC18H24O7
  • Average mass352.379 Da
  • Monoisotopic mass352.152191 Da
  • ChemSpider ID305521

More details:

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

4-Nonenedioic acid, 5-(2,3,4-trimethoxyphenyl)- [ACD/Index Name]
5-(2,3,4-Trimethoxyphenyl)-4-nonendisäure [German] [ACD/IUPAC Name]
5-(2,3,4-Trimethoxyphenyl)-4-nonenedioic acid [ACD/IUPAC Name]
Acide 5-(2,3,4-triméthoxyphényl)-4-nonènedioïque [French] [ACD/IUPAC Name]
7478-71-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 207.9±23.6 °C
Index of Refraction: 1.536
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.12
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 294.1±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  65.25
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4735 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 :   1.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -14.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1209
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9753  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3418  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8827
   Biowin6 (MITI Non-Linear Model):   0.7435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3705
 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):  2.91E-006 Pa (2.18E-008 mm Hg)
  Log Koa (Koawin est  ): 16.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  1.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.7306 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.672 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8586
      Log Koc:  3.934 

 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: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.039E+012  hours   (2.516E+011 days)
    Half-Life from Model Lake : 6.588E+013  hours   (2.745E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       1.9e-007        0.23         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.189           3.24e+003    0          
     Persistence Time: 766 hr

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