InChI=1/C13H12O2/c1-9(14)10-7-8-13(15-2)12-6-4-3-5-11(10)12/h3-8H,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	218862
Empirical Formula:	C₁₃H₁₂O₂
Molecular Weight:	200.2332
Nominal Mass:	200 Da
Average Mass:	200.2332 Da
Monoisotopic Mass:	200.08373 Da

Systematic Name:

1-(4-methoxynaphthalen-1-yl)ethanone

SMILES:

O=C(c2c1ccccc1c(OC)cc2)C Copy

InChI:

InChI=1/C13H12O2/c1-9(14)10-7-8-13(15-2)12-6-4-3-5-11(10)12/h3-8H,1-2H3 Copy

InChIKey:

RSBOFKOICCVYNF-UHFFFAOYAJ

Std. InChI:

InChI=1S/C13H12O2/c1-9(14)10-7-8-13(15-2)12-6-4-3-5-11(10)12/h3-8H,1-2H3 Copy

Std. InChIKey:

RSBOFKOICCVYNF-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.97	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.594	Molar Refractivity:	60.8 cm³
Molar Volume:	179 cm³	Polarizability:	24.1 10^-24cm³
Surface Tension:	40.9 dyne/cm	Density:	1.118 g/cm³
Flash Point:	174.3 °C	Enthalpy of Vaporization:	61.26 kJ/mol
Boiling Point:	366.2 °C at 760 mmHg	Vapour Pressure:	1.49E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    Subcooled liquid VP: 0.000491 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):  137.1
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-008  atm-m3/mole
   Group Method:   6.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -5.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7910
   Biowin2 (Non-Linear Model)     :   0.8766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4795
   Biowin6 (MITI Non-Linear Model):   0.4160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1095
 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):  0.0655 Pa (0.000491 mm Hg)
  Log Koa (Koawin est  ): 8.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-005 
       Octanol/air (Koa) model:  9.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.00716 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2862 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  380.5
      Log Koc:  2.580 

 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 = 0.716 (BCF = 5.206)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1351  hours   (56.28 days)
    Half-Life from Model Lake : 1.485E+004  hours   (618.9 days)

 Removal In Wastewater Treatment:
    Total removal:               5.17  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.256           6.07         1000       
   Water     19.7            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.384           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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