ChemSpider 2D Image | MFCD00004405 | C18H16O5

MFCD00004405

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID2277865

More details:






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

2-[4-(3-Carboxypropyl)benzoyl]benzoesäure [German] [ACD/IUPAC Name]
2-[4-(3-Carboxypropyl)benzoyl]benzoic acid [ACD/IUPAC Name]
279-590-9 [EINECS]
4-(2-Carboxybenzoyl)benzenebutanoic acid
4-[4-(2-CARBOXYBENZOYL)PHENYL]BUTYRIC ACID
80866-86-0 [RN]
Acide 2-[4-(3-carboxypropyl)benzoyl]benzoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-(2-carboxybenzoyl)- [ACD/Index Name]
MFCD00004405
2-(4-(3-Carboxypropyl)benzoyl)benzoic acid
More...

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

192813_ALDRICH [DBID]
AIDS209093 [DBID]
AIDS-209093 [DBID]
CBiol_000216 [DBID]
CBiol_000239 [DBID]
CCRIS 4693 [DBID]
ICCB2_000216 [DBID]
ICCB2_000239 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-39402]
    • Safety:

      20/21/22 Novochemy [NC-39402]
      20/21/36/37/39 Novochemy [NC-39402]
      GHS07; GHS09 Novochemy [NC-39402]
      H332; H403 Novochemy [NC-39402]
      P301+P310; P337+P313 Novochemy [NC-39402]
      R52/53 Novochemy [NC-39402]
      Warning Novochemy [NC-39402]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 315.8±23.8 °C
Index of Refraction: 1.610
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.54
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 240.5±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  28.1
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.93 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 :   5.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -13.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9099
   Biowin2 (Non-Linear Model)     :   0.8536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8641  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5677
   Biowin6 (MITI Non-Linear Model):   0.4056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0633
 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):  2.8E-006 Pa (2.1E-008 mm Hg)
  Log Koa (Koawin est  ): 17.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  3.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3651 E-12 cm3/molecule-sec
      Half-Life =     1.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2924
      Log Koc:  3.466 

 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: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.831E+012  hours   (7.631E+010 days)
    Half-Life from Model Lake : 1.998E+013  hours   (8.324E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       5.97e-007       27.4         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.675           3.24e+003    0          
     Persistence Time: 784 hr




                    

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