ChemSpider 2D Image | 4-Heptylbenzoicacid | C14H20O2

4-Heptylbenzoicacid

  • Molecular FormulaC14H20O2
  • Average mass220.307 Da
  • Monoisotopic mass220.146332 Da
  • ChemSpider ID148691

More details:






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

253-894-1 [EINECS]
38350-87-7 [RN]
4-Heptylbenzoesäure [German] [ACD/IUPAC Name]
4-Heptylbenzoic acid [ACD/IUPAC Name]
4-Heptylbenzoicacid
Acide 4-heptylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-heptyl- [ACD/Index Name]
[38350-87-7] [RN]
4-heptyl benzoic acid
4-Heptylbenzoic Acid (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00009722 [DBID]
230642_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 345.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 165.1±16.7 °C
Index of Refraction: 1.518
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 814.62
ACD/KOC (pH 5.5): 1964.85
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 19.36
ACD/KOC (pH 7.4): 46.70
Polar Surface Area: 37 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 217.3±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  0.8925
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48118 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 :   6.55E-007  atm-m3/mole
   Group Method:   4.25E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.976E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -4.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9826
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0237  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6583
   Biowin6 (MITI Non-Linear Model):   0.7564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3308
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 9.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.00215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4311 E-12 cm3/molecule-sec
      Half-Life =     1.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  967.9
      Log Koc:  2.986 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2046  hours   (85.26 days)
    Half-Life from Model Lake : 2.245E+004  hours   (935.3 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       1.01            24.6         1000       
   Water     13.2            360          1000       
   Soil      53.1            720          1000       
   Sediment  32.6            3.24e+003    0          
     Persistence Time: 736 hr




                    

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