ChemSpider 2D Image | OCTYLPHTHALIDE | C16H22O2

OCTYLPHTHALIDE

  • Molecular FormulaC16H22O2
  • Average mass246.345 Da
  • Monoisotopic mass246.161987 Da
  • ChemSpider ID166919

More details:






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

1(3H)-Isobenzofuranone, 3-octyl- [ACD/Index Name]
137786-58-4 [RN]
3-Octyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-Octyl-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-Octyl-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3-Octylphthalide
OCTYLPHTHALIDE
1(3H)-Isobenzofuranone, 3-octyl-, (3R)- [ACD/Index Name]
3-OCTYL-3H-2-BENZOFURAN-1-ONE
891198-29-1 [RN]

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

EL7M4232GJ [DBID]
UNII:EL7M4232GJ [DBID]
NY 008 [DBID]
NY-008 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 370.5±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 155.2±22.2 °C
Index of Refraction: 1.511
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23897.64
ACD/KOC (pH 5.5): 47381.84
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23897.64
ACD/KOC (pH 7.4): 47381.84
Polar Surface Area: 26 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 242.7±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-006  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  3.102
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.479E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -2.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9129
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6924
   Biowin6 (MITI Non-Linear Model):   0.8360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4439
 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):  0.00487 Pa (3.65E-005 mm Hg)
  Log Koa (Koawin est  ): 6.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  1.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  0.000145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4548 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+004
      Log Koc:  4.007 

 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 = 1.819 (BCF = 65.86)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.073  hours
    Half-Life from Model Lake :      230.6  hours   (9.608 days)

 Removal In Wastewater Treatment:
    Total removal:              61.02  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    58.26  percent
    Total to Air:                2.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            15.6         1000       
   Water     18.1            360          1000       
   Soil      72.4            720          1000       
   Sediment  8.06            3.24e+003    0          
     Persistence Time: 484 hr




                    

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