ChemSpider 2D Image | Methyl 4-heptylbenzoate | C15H22O2

Methyl 4-heptylbenzoate

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID95950

More details:

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

268-501-9 [EINECS]
4-Heptylbenzoate de méthyle [French] [ACD/IUPAC Name]
68109-90-0 [RN]
Benzoic acid, 4-heptyl-, methyl ester [ACD/Index Name]
Methyl 4-heptylbenzoate [ACD/IUPAC Name]
Methyl p-heptylbenzoate
Methyl-4-heptylbenzoat [German] [ACD/IUPAC Name]
6892-80-4 [RN]
METHYL4-HEPTYLBENZOATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 324.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 145.3±8.5 °C
Index of Refraction: 1.495
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17696.28
ACD/KOC (pH 5.5): 38213.83
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17696.28
ACD/KOC (pH 7.4): 38213.83
Polar Surface Area: 26 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 242.7±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000353  (Modified Grain method)
    Subcooled liquid VP: 0.000903 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):  0.8218
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0755 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-004  atm-m3/mole
   Group Method:   1.69E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -2.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9733
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0450  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9391  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5838
   Biowin6 (MITI Non-Linear Model):   0.6790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1575
 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):  0.12 Pa (0.000903 mm Hg)
  Log Koa (Koawin est  ): 7.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  5.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000899 
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.000477 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8913 E-12 cm3/molecule-sec
      Half-Life =     1.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5178
      Log Koc:  3.714 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.398 (BCF = 2500)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.865  hours
    Half-Life from Model Lake :      203.3  hours   (8.469 days)

 Removal In Wastewater Treatment:
    Total removal:              85.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.31  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.79            25.9         1000       
   Water     12.8            360          1000       
   Soil      57              720          1000       
   Sediment  28.4            3.24e+003    0          
     Persistence Time: 608 hr

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