ChemSpider 2D Image | 4-(2-Naphthyl)-4-oxobutanoic acid | C14H12O3

4-(2-Naphthyl)-4-oxobutanoic acid

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID190750

More details:

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

1590-22-3 [RN]
2-Naphthalenebutanoic acid, γ-oxo- [ACD/Index Name]
4-(2-Naphthyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(2-Naphthyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(2-naphtyl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
MFCD00090143 [MDL number]
γ-OXO-2-NAPHTHALENEBUTYRIC ACID
[1590-22-3] [RN]
2-Naphthalenebutanoic acid, γ-oxo-
3-(2-NAPHTHOYL)PROPIONIC ACID
More...

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

AIDS017963 [DBID]
AIDS-017963 [DBID]
CCRIS 4693 [DBID]
IFLab1_000804 [DBID]
NSC2081 [DBID]
NSC404382 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 245.9±20.5 °C
Index of Refraction: 1.629
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 8.48
ACD/KOC (pH 5.5): 82.82
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 54 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 182.7±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-007  (Modified Grain method)
    Subcooled liquid VP: 9.66E-006 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):  469.5
       log Kow used: 2.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  32 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  554.42 mg/L
    Wat Sol (Exper. database match) =  32.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-012  atm-m3/mole
   Group Method:   1.04E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.665E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -9.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7184
   Biowin2 (Non-Linear Model)     :   0.4894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0369  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8818  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4884
   Biowin6 (MITI Non-Linear Model):   0.4024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0149
 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):  0.00129 Pa (9.66E-006 mm Hg)
  Log Koa (Koawin est  ): 12.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  0.253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0776 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8039 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.44
      Log Koc:  1.966 

 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: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.505E+008  hours   (3.544E+007 days)
    Half-Life from Model Lake : 9.278E+009  hours   (3.866E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       2.06e-005       10.8         1000       
   Water     18.2            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.149           3.24e+003    0          
     Persistence Time: 759 hr

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