ChemSpider 2D Image | 1-Acetyl-2-naphthol | C12H10O2

1-Acetyl-2-naphthol

  • Molecular FormulaC12H10O2
  • Average mass186.207 Da
  • Monoisotopic mass186.068085 Da
  • ChemSpider ID61733

More details:






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

1-(2-Hydroxy-1-naphthyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Hydroxy-1-naphthyl)ethanone [ACD/IUPAC Name]
1-(2-Hydroxy-1-naphtyl)éthanone [French] [ACD/IUPAC Name]
1-(2-Hydroxynaphthalen-1-yl)ethanone
1-Acetyl-2-naphthol
209-369-4 [EINECS]
2'-Hydroxy-1'-acetonaphthone
574-19-6 [RN]
Ethanone, 1-(2-hydroxy-1-naphthalenyl)- [ACD/Index Name]
(2-Hydroxynaphthen-1-yl)ethan-1-one
More...

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

MFCD00012131 [DBID]
303054_ALDRICH [DBID]
AI3-09312 [DBID]
AIDS017970 [DBID]
AIDS-017970 [DBID]
ZINC00164887 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 334.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 142.4±13.0 °C
Index of Refraction: 1.650
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 203.26
ACD/KOC (pH 5.5): 1561.03
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 171.22
ACD/KOC (pH 7.4): 1314.98
Polar Surface Area: 37 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 153.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 7.2E-005 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):  401.2
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4798.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-007  atm-m3/mole
   Group Method:   9.30E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.596E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -5.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7815
   Biowin2 (Non-Linear Model)     :   0.6943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8216  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3898
   Biowin6 (MITI Non-Linear Model):   0.3126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1272
 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):  0.0096 Pa (7.2E-005 mm Hg)
  Log Koa (Koawin est  ): 8.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000312 
       Octanol/air (Koa) model:  6.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  0.0054 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1707 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  865.8
      Log Koc:  2.937 

 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 = 0.883 (BCF = 7.634)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6393  hours   (266.4 days)
    Half-Life from Model Lake : 6.986E+004  hours   (2911 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.426           5.56         1000       
   Water     23.4            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.52            3.24e+003    0          
     Persistence Time: 503 hr




                    

Click to predict properties on the Chemicalize site






Advertisement