ChemSpider 2D Image | 4-Heptadecylphthalic acid | C25H40O4

4-Heptadecylphthalic acid

  • Molecular FormulaC25H40O4
  • Average mass404.583 Da
  • Monoisotopic mass404.292664 Da
  • ChemSpider ID3416275

More details:

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

1,2-Benzenedicarboxylic acid, 4-heptadecyl- [ACD/Index Name]
4-Heptadecylphthalic acid [ACD/IUPAC Name]
4-Heptadecylphthalsäure [German] [ACD/IUPAC Name]
Acide 4-heptadécylphtalique [French] [ACD/IUPAC Name]
4-heptadecylbenzene-1,2-dicarboxylic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 545.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 297.6±26.6 °C
Index of Refraction: 1.515
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.77
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 46074.66
ACD/KOC (pH 5.5): 13472.33
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 1602.96
ACD/KOC (pH 7.4): 468.71
Polar Surface Area: 75 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 394.9±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) =  9.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-009 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):  2.319e-005
       log Kow used: 9.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5123e-005 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 :   2.24E-010  atm-m3/mole
   Group Method:   1.14E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.48  (KowWin est)
  Log Kaw used:  -8.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0717
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9730
   Biowin6 (MITI Non-Linear Model):   0.9193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9517
 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):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 17.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  8.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7770 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.223E+006
      Log Koc:  6.347 

 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: 9.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.033E+007  hours   (4.304E+005 days)
    Half-Life from Model Lake : 1.127E+008  hours   (4.696E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0736          10.8         1000       
   Water     1.75            900          1000       
   Soil      33.9            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 3.52e+003 hr

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