ChemSpider 2D Image | MFCD00228290 | C13H12O

MFCD00228290

  • Molecular FormulaC13H12O
  • Average mass184.234 Da
  • Monoisotopic mass184.088821 Da
  • ChemSpider ID72778

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

1-(2-Naphthalenyl)-1-propanone
1-(2-Naphthyl)-1-propanon [German] [ACD/IUPAC Name]
1-(2-Naphthyl)-1-propanone [ACD/IUPAC Name]
1-(2-Naphthyl)propan-1-one
1-(2-Naphtyl)-1-propanone [French] [ACD/IUPAC Name]
1-Naphthalen-2-yl-propan-1-one
1-Propanone, 1-(2-naphthalenyl)- [ACD/Index Name]
228-648-1 [EINECS]
6315-96-4 [RN]
MFCD00228290
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC21044 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 313.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 135.8±14.2 °C
Index of Refraction: 1.601
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.08
ACD/KOC (pH 5.5): 1691.07
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.08
ACD/KOC (pH 7.4): 1691.07
Polar Surface Area: 17 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 171.6±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000461  (Modified Grain method)
    MP  (exp database):  60 deg C
    BP  (exp database):  313 deg C
    Subcooled liquid VP: 0.000976 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):  73.65
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-006  atm-m3/mole
   Group Method:   1.07E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -4.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6667
   Biowin2 (Non-Linear Model)     :   0.4849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3891
   Biowin6 (MITI Non-Linear Model):   0.3385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2774
 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):  0.13 Pa (0.000976 mm Hg)
  Log Koa (Koawin est  ): 7.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000832 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.000827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9213 E-12 cm3/molecule-sec
      Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  991.2
      Log Koc:  2.996 

 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 = 1.032 (BCF = 10.77)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      744.1  hours   (31 days)
    Half-Life from Model Lake :       8231  hours   (343 days)

 Removal In Wastewater Treatment:
    Total removal:               9.93  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            12.3         1000       
   Water     24.3            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.781           3.24e+003    0          
     Persistence Time: 477 hr

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