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Search term: MF = 'C_{12}H_{10}O_{2}'

ChemSpider 2D Image | 1-Naphthyl acetate | C12H10O2

1-Naphthyl acetate

  • Molecular FormulaC12H10O2
  • Average mass186.207 Da
  • Monoisotopic mass186.068085 Da
  • ChemSpider ID12691

More details:






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

1-Naphthalenol, acetate [ACD/Index Name]
1-Naphthyl acetate [ACD/IUPAC Name]
1-Naphthyl-acetat [German] [ACD/IUPAC Name]
212-599-8 [EINECS]
830-81-9 [RN]
Acétate de 1-naphtyle [French] [ACD/IUPAC Name]
MFCD00003922 [MDL number]
naphthalen-1-yl acetate
Naphthalenol, acetate
α-Naphthyl acetate
More...

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

916_SIGMA [DBID]
AI3-17246 [DBID]
BRN 2046403 [DBID]
N8505_SIGMA [DBID]
NSC 9846 [DBID]
NSC9846 [DBID]
ZINC03861780 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 310.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 110.4±8.2 °C
Index of Refraction: 1.604
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.69
ACD/KOC (pH 5.5): 1224.76
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.69
ACD/KOC (pH 7.4): 1224.76
Polar Surface Area: 26 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 161.2±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) =  2.77
    Log Kow (Exper. database match) =  2.78
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
    MP  (exp database):  44.5 deg C
    Subcooled liquid VP: 0.00177 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):  216.9
       log Kow used: 2.78 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.503 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (exp database)
  Log Kaw used:  -3.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8331
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9279  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5598
   Biowin6 (MITI Non-Linear Model):   0.6122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2604
 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):  0.236 Pa (0.00177 mm Hg)
  Log Koa (Koawin est  ): 6.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  5.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000459 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  4.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3190 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000737 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  821.8
      Log Koc:  2.915 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.441 (BCF = 27.58)
       log Kow used: 2.78 (expkow database)

 Volatilization from Water:
    Henry LC:  6.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      127.6  hours   (5.317 days)
    Half-Life from Model Lake :       1507  hours   (62.77 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.08  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            11.5         1000       
   Water     25.8            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.288           3.24e+003    0          
     Persistence Time: 453 hr




                    

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