ChemSpider 2D Image | p-Nonylacetophenone | C17H26O

p-Nonylacetophenone

  • Molecular FormulaC17H26O
  • Average mass246.388 Da
  • Monoisotopic mass246.198364 Da
  • ChemSpider ID125414

More details:

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

1-(4-Nonylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Nonylphenyl)ethanone [ACD/IUPAC Name]
1-(4-Nonylphényl)éthanone [French] [ACD/IUPAC Name]
37593-05-8 [RN]
4-N-NONYLACETOPHENONE
Ethanone, 1-(4-nonylphenyl)- [ACD/Index Name]
p-Nonylacetophenone
[37593-05-8] [RN]
1-(4-Nitrophenyl)pyrrolidine [ACD/IUPAC Name]
1-(4-Nitrophenyl)-pyrrolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 356.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 150.0±17.0 °C
Index of Refraction: 1.493
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 60300.00
ACD/KOC (pH 5.5): 91903.52
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 60300.00
ACD/KOC (pH 7.4): 91903.52
Polar Surface Area: 17 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 269.3±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000275 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):  0.1387
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-004  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -2.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8002
   Biowin2 (Non-Linear Model)     :   0.8142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4208
   Biowin6 (MITI Non-Linear Model):   0.4127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3543
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 8.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  8.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.00648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4619 E-12 cm3/molecule-sec
      Half-Life =     0.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+004
      Log Koc:  4.021 

 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 = 1.695 (BCF = 49.58)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.129  hours
    Half-Life from Model Lake :      198.5  hours   (8.27 days)

 Removal In Wastewater Treatment:
    Total removal:              92.72  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.81  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.748           16.6         1000       
   Water     6.36            360          1000       
   Soil      36.7            720          1000       
   Sediment  56.2            3.24e+003    0          
     Persistence Time: 945 hr

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