InChI=1/C14H20O2/c1-3-4-5-6-7-14(15)12-8-10-13(16-2)11-9-12/h8-11H,3-7H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	127335
Empirical Formula:	C₁₄H₂₀O₂
Molecular Weight:	220.3074
Nominal Mass:	220 Da
Average Mass:	220.3074 Da
Monoisotopic Mass:	220.14633 Da

Systematic Name:

1-(4-methoxyphenyl)heptan-1-one

SMILES:

O=C(c1ccc(OC)cc1)CCCCCC Copy

InChI:

InChI=1/C14H20O2/c1-3-4-5-6-7-14(15)12-8-10-13(16-2)11-9-12/h8-11H,3-7H2,1-2H3 Copy

InChIKey:

ADNCVBHGESSUHS-UHFFFAOYAP

Std. InChI:

InChI=1S/C14H20O2/c1-3-4-5-6-7-14(15)12-8-10-13(16-2)11-9-12/h8-11H,3-7H2,1-2H3 Copy

Std. InChIKey:

ADNCVBHGESSUHS-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	4.40	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.4	ACD/LogD (pH 7.4):	4.4
ACD/BCF (pH 5.5):	1292.8	ACD/BCF (pH 7.4):	1292.8
ACD/KOC (pH 5.5):	5872.62	ACD/KOC (pH 7.4):	5872.62
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.493	Molar Refractivity:	66.12 cm³
Molar Volume:	227.4 cm³	Polarizability:	26.21 10^-24cm³
Surface Tension:	33.6 dyne/cm	Density:	0.968 g/cm³
Flash Point:	139 °C	Enthalpy of Vaporization:	57.83 kJ/mol
Boiling Point:	335.3 °C at 760 mmHg	Vapour Pressure:	0.000121 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000355  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  8.706
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-006  atm-m3/mole
   Group Method:   4.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -4.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8898
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9300  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8538  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6504
   Biowin6 (MITI Non-Linear Model):   0.7288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1064
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 8.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  4.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.00325 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9167 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  735.3
      Log Koc:  2.866 

 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 = 1.702 (BCF = 50.32)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.93  hours
    Half-Life from Model Lake :        331  hours   (13.79 days)

 Removal In Wastewater Treatment:
    Total removal:              41.63  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.71  percent
    Total to Air:                1.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.878           8.58         1000       
   Water     21.1            360          1000       
   Soil      73.7            720          1000       
   Sediment  4.26            3.24e+003    0          
     Persistence Time: 469 hr

SimBioSys LASSO