ChemSpider 2D Image | 1-Naphthylacetate | C12H9O2

1-Naphthylacetate

  • Molecular FormulaC12H9O2
  • Average mass185.199 Da
  • Monoisotopic mass185.060806 Da
  • ChemSpider ID3776272

  • Charge - Charge

More details:

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

1-Naphthaleneacetato, ion(1-) [ACD/Index Name]
1-Naphthylacetat [German] [ACD/IUPAC Name]
1-Naphthylacetate [ACD/IUPAC Name]
1-Naphtylacétate [French] [ACD/IUPAC Name]
(naphthalen-1-yl)acetate
1-naphthaleneacetate
naphthalen-1-ylacetate
naphthalene-1-acetate

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

ZINC00391809 [DBID]
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of 1-naphthaleneacetic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:156230

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

Density:
Boiling Point: 373.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 270.1±14.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 6.12
ACD/KOC (pH 5.5): 56.93
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

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
    Log Kow (Exper. database match) =  2.24
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-006  (Modified Grain method)
    MP  (exp database):  135 deg C
    Subcooled liquid VP: 0.000122 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):  1557
       log Kow used: 2.24 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  420 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.62 mg/L
    Wat Sol (Exper. database match) =  420.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (exp database)
  Log Kaw used:  -6.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.8299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0774  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8961  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3412
   Biowin6 (MITI Non-Linear Model):   0.2691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2331
 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):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 8.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.000242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0478 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.8
      Log Koc:  2.472 

 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: 2.24 (expkow database)

 Volatilization from Water:
    Henry LC:  4.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.849E+005  hours   (7706 days)
    Half-Life from Model Lake : 2.018E+006  hours   (8.407E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0725          6.93         1000       
   Water     21.4            360          1000       
   Soil      78.5            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 685 hr

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