ChemSpider 2D Image | 5-[4-(4-Heptylbenzoyl)phenyl]pentanoic acid | C25H32O3

5-[4-(4-Heptylbenzoyl)phenyl]pentanoic acid

  • Molecular FormulaC25H32O3
  • Average mass380.520 Da
  • Monoisotopic mass380.235138 Da
  • ChemSpider ID169560

More details:

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

5-[4-(4-Heptylbenzoyl)phenyl]pentanoic acid [ACD/IUPAC Name]
5-[4-(4-Heptylbenzoyl)phenyl]pentansäure [German] [ACD/IUPAC Name]
Acide 5-[4-(4-heptylbenzoyl)phényl]pentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, 4-(4-heptylbenzoyl)- [ACD/Index Name]
128596-01-0 [RN]
15023-76-4 [RN]
5-(4-(4-Heptylbenzoyl)phenyl)pentanoic acid
Benzenepentanoic acid,4-(4-heptylbenzoyl)-
Benzophenone-4'-heptyl-4-pentanoic acid
BHPA

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

Density: 1.1±0.1 g/cm3
Boiling Point: 558.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 305.9±26.6 °C
Index of Refraction: 1.545
Molar Refractivity: 113.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 47006.43
ACD/KOC (pH 5.5): 44315.77
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 746.87
ACD/KOC (pH 7.4): 704.12
Polar Surface Area: 54 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 359.9±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.001742
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034487 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.745E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -8.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8637
   Biowin2 (Non-Linear Model)     :   0.6885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8490  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7941  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2291
   Biowin6 (MITI Non-Linear Model):   0.0891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5654
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  2.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3071 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.145E+004
      Log Koc:  4.854 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.076E+006  hours   (2.115E+005 days)
    Half-Life from Model Lake : 5.538E+007  hours   (2.307E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.114           11.5         1000       
   Water     3.35            360          1000       
   Soil      36.6            720          1000       
   Sediment  59.9            3.24e+003    0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement