ChemSpider 2D Image | 4-(2-Anthryl)butanoic acid | C18H16O2

4-(2-Anthryl)butanoic acid

  • Molecular FormulaC18H16O2
  • Average mass264.318 Da
  • Monoisotopic mass264.115021 Da
  • ChemSpider ID91608

More details:






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

2-Anthracenebutanoic acid [ACD/Index Name]
4-(2-Anthryl)butanoic acid [ACD/IUPAC Name]
4-(2-Anthryl)butansäure [German] [ACD/IUPAC Name]
Acide 4-(2-anthryl)butanoïque [French] [ACD/IUPAC Name]
2-Anthracenebutyric acid
4-(ANTHRACEN-2-YL)BUTANOIC ACID
4-ABA
73693-25-1 [RN]
76626-36-3 [RN]

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

NSC409080 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 383.7±15.2 °C
Index of Refraction: 1.679
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 388.83
ACD/KOC (pH 5.5): 1457.42
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 6.21
ACD/KOC (pH 7.4): 23.28
Polar Surface Area: 37 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 218.1±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 6.34E-007 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):  0.1581
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33002 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 :   7.43E-010  atm-m3/mole
   Group Method:   5.87E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.718E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -7.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7491
   Biowin2 (Non-Linear Model)     :   0.6167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9048  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2240
   Biowin6 (MITI Non-Linear Model):   0.1039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0942
 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):  8.45E-005 Pa (6.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.3374 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.098E+004
      Log Koc:  4.041 

 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: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.622E+007  hours   (6.757E+005 days)
    Half-Life from Model Lake : 1.769E+008  hours   (7.371E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00226         2.48         1000       
   Water     12              360          1000       
   Soil      70              720          1000       
   Sediment  18.1            3.24e+003    0          
     Persistence Time: 932 hr




                    

Click to predict properties on the Chemicalize site






Advertisement