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Search term: VXTXWJDHMFLOGX-UHFFFAOYAN
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Inherent Properties, Identifiers and References
ChemSpider ID: 2851589
Empirical Formula: C18H28O2
Molecular Weight: 276.4137
Nominal Mass: 276 Da
Average Mass: 276.4137 Da
Monoisotopic Mass: 276.20893 Da
Systematic Name: 1-(4-methoxyphenyl)undecan-1-one
SMILES: O=C(c1ccc(OC)cc1)CCCCCCCCCC
InChI: InChI=1/C18H28O2/c1-3-4-5-6-7-8-9-10-11-18(19)16-12-14-17(20-2)15​-13-16/h12-15H,3-11H2,1-2H3
InChIKey: VXTXWJDHMFLOGX-UHFFFAOYAN
Std. InChI: InChI=1S/C18H28O2/c1-3-4-5-6-7-8-9-10-11-18(19)16-12-14-17(20-2)1​5-13-16/h12-15H,3-11H2,1-2H3
Std. InChIKey: VXTXWJDHMFLOGX-UHFFFAOYSA-N
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 6.52 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 6.52 ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 5.5): 53313.09 ACD/BCF (pH 7.4): 53313.09
ACD/KOC (pH 5.5): 84149.16 ACD/KOC (pH 7.4): 84149.16
#H bond acceptors: 2 #H bond donors: 0
#Freely Rotating Bonds: 11 Polar Surface Area: 26.3 Å2
Index of Refraction: 1.488 Molar Refractivity: 84.65 cm3
Molar Volume: 293.5 cm3 Polarizability: 33.55 10-24cm3
Surface Tension: 33.6 dyne/cm Density: 0.941 g/cm3
Flash Point: 154.3 °C Enthalpy of Vaporization: 64.43 kJ/mol
Boiling Point: 394.3 °C at 760 mmHg Vapour Pressure: 2.01E-06 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-006  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  0.08959
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-006  atm-m3/mole
   Group Method:   1.99E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.035E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -3.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8631
   Biowin2 (Non-Linear Model)     :   0.9383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6812
   Biowin6 (MITI Non-Linear Model):   0.7478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0025
 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):  0.00993 Pa (7.45E-005 mm Hg)
  Log Koa (Koawin est  ): 9.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  0.00119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  0.0872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5689 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8508
      Log Koc:  3.930 

 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 = 1.714 (BCF = 51.8)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000199 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.588  hours
    Half-Life from Model Lake :      211.3  hours   (8.803 days)

 Removal In Wastewater Treatment:
    Total removal:              92.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.88  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.362           7.22         1000       
   Water     6.28            360          1000       
   Soil      36.6            720          1000       
   Sediment  56.8            3.24e+003    0          
     Persistence Time: 950 hr