ChemSpider 2D Image | 5R DV1 | C13H18O

5R DV1

  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID89308

More details:

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

1-(4-pentylphenyl)ethan-1-one
1-(4-Pentylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Pentylphenyl)ethanone [ACD/IUPAC Name]
1-(4-Pentylphényl)éthanone [French] [ACD/IUPAC Name]
37593-02-5 [RN]
4'-Pentylacetophenone
5R DV1
Acetophenone, 4'-pentyl-
Ethanone, 1- (4-pentylphenyl)-
Ethanone, 1-(4-pentylphenyl)- [ACD/Index Name]
More...

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

CCRIS 4693 [DBID]
NSC 172891 [DBID]
NSC172891 [DBID]
ZINC01697731 [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: 292.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 120.3±16.5 °C
Index of Refraction: 1.499
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1388.38
ACD/KOC (pH 5.5): 6180.24
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1388.38
ACD/KOC (pH 7.4): 6180.24
Polar Surface Area: 17 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 203.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00317  (Modified Grain method)
    Subcooled liquid VP: 0.0055 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):  13.06
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-005  atm-m3/mole
   Group Method:   5.11E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.077E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -2.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8269
   Biowin2 (Non-Linear Model)     :   0.9067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9797  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7515  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3900
   Biowin6 (MITI Non-Linear Model):   0.3891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4582
 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):  0.733 Pa (0.0055 mm Hg)
  Log Koa (Koawin est  ): 7.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E-006 
       Octanol/air (Koa) model:  2.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000148 
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  0.000221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8097 E-12 cm3/molecule-sec
      Half-Life =     1.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  907.1
      Log Koc:  2.958 

 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 = 1.683 (BCF = 48.16)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.21  hours
    Half-Life from Model Lake :      303.4  hours   (12.64 days)

 Removal In Wastewater Treatment:
    Total removal:              40.64  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.67  percent
    Total to Air:                1.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14            26.2         1000       
   Water     21              360          1000       
   Soil      72.8            720          1000       
   Sediment  4.04            3.24e+003    0          
     Persistence Time: 475 hr

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