ChemSpider 2D Image | 2-Pentyl-1-indanone | C14H18O

2-Pentyl-1-indanone

  • Molecular FormulaC14H18O
  • Average mass202.292 Da
  • Monoisotopic mass202.135757 Da
  • ChemSpider ID14749827

More details:

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

1H-Inden-1-one, 2,3-dihydro-2-pentyl- [ACD/Index Name]
2-Pentyl-1-indanon [German] [ACD/IUPAC Name]
2-Pentyl-1-indanone [ACD/IUPAC Name]
2-Pentyl-1-indanone [French] [ACD/IUPAC Name]
98190-98-8 [RN]
(3-methyl-4-propoxy-phenyl)boronic acid
(3-Methyl-4-propoxyphenyl)boronic acid [ACD/IUPAC Name]
[98190-98-8] [RN]
2-Pentyl-2,3-dihydro-1H-inden-1-one
2-PENTYL-2,3-DIHYDROINDEN-1-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 305.9±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 127.7±14.5 °C
Index of Refraction: 1.523
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1921.79
ACD/KOC (pH 5.5): 7799.61
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1921.79
ACD/KOC (pH 7.4): 7799.61
Polar Surface Area: 17 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 202.1±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000302  (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):  6.228
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-005  atm-m3/mole
   Group Method:   1.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -3.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8212
   Biowin2 (Non-Linear Model)     :   0.8913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4157
   Biowin6 (MITI Non-Linear Model):   0.3735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3132
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 7.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  9.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.000753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7794 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.649 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    :  1866
      Log Koc:  3.271 

 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 = 1.918 (BCF = 82.73)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      66.51  hours   (2.771 days)
    Half-Life from Model Lake :      844.8  hours   (35.2 days)

 Removal In Wastewater Treatment:
    Total removal:              55.69  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.88  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            15.3         1000       
   Water     21.4            360          1000       
   Soil      69.3            720          1000       
   Sediment  8.02            3.24e+003    0          
     Persistence Time: 501 hr

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