ChemSpider 2D Image | p-(Pentyloxy)acetophenone | C13H18O2

p-(Pentyloxy)acetophenone

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID71905

More details:

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

1-[4-(Pentyloxy)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(Pentyloxy)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(Pentyloxy)phényl]éthanone [French] [ACD/IUPAC Name]
5467-56-1 [RN]
Ethanone, 1-(4-(pentyloxy)phenyl)-
Ethanone, 1-[4- (pentyloxy)phenyl]-
Ethanone, 1-[4-(pentyloxy)phenyl]- [ACD/Index Name]
p-(Pentyloxy)acetophenone
1-(4-(Pentyloxy)phenyl)ethanone
1-(4-pentoxylphenyl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 25613 [DBID]
NSC25613 [DBID]
ZINC01622146 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 319.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 134.4±13.9 °C
Index of Refraction: 1.495
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 319.76
ACD/KOC (pH 5.5): 2160.51
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 319.76
ACD/KOC (pH 7.4): 2160.51
Polar Surface Area: 26 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 211.0±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000961  (Modified Grain method)
    Subcooled liquid VP: 0.00237 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):  27.09
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-006  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.629E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -4.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8965
   Biowin2 (Non-Linear Model)     :   0.9763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9610  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8741  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6428
   Biowin6 (MITI Non-Linear Model):   0.7239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1324
 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):  0.316 Pa (0.00237 mm Hg)
  Log Koa (Koawin est  ): 7.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-006 
       Octanol/air (Koa) model:  1.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000343 
       Mackay model           :  0.000759 
       Octanol/air (Koa) model:  0.0014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4627 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000551 (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 = 1.324 (BCF = 21.06)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.34  hours   (1.098 days)
    Half-Life from Model Lake :      407.8  hours   (16.99 days)

 Removal In Wastewater Treatment:
    Total removal:              20.40  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.70  percent
    Total to Air:                1.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.791           7.67         1000       
   Water     22.6            360          1000       
   Soil      75              720          1000       
   Sediment  1.58            3.24e+003    0          
     Persistence Time: 458 hr

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