ChemSpider 2D Image | Propylidenephthalide | C11H10O2

Propylidenephthalide

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID4523591

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-Propyliden-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3Z)-3-Propylidene-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3Z)-3-Propylidène-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
(3Z)-3-propylidenephthalide
1(3H)-Isobenzofuranone, 3-propylidene-, (3Z)- [ACD/Index Name]
17369-59-4 [RN]
241-402-8 [EINECS]
3-Propylidene-1(3H)-isobenzofuranone
3-Propylideneisobenzofuran-1(3H)-one
3-Propylidenephthalide
More...

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

2952 [DBID]
LU204L9C7Y [DBID]
CCRIS 4693 [DBID]
CCRIS 4708 [DBID]
FEMA No. 2952 [DBID]
UNII:LU204L9C7Y [DBID]
UNII-LU204L9C7Y [DBID]
W295205_ALDRICH [DBID]
ZINC00156636 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 298.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 121.2±22.8 °C
Index of Refraction: 1.651
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.73
ACD/KOC (pH 5.5): 594.62
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.73
ACD/KOC (pH 7.4): 594.62
Polar Surface Area: 26 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 139.8±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000299  (Modified Grain method)
    Subcooled liquid VP: 0.000738 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):  1087
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.305E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -2.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8254  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6265
   Biowin6 (MITI Non-Linear Model):   0.7111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4991
 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):  0.0984 Pa (0.000738 mm Hg)
  Log Koa (Koawin est  ): 4.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-005 
       Octanol/air (Koa) model:  6.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0011 
       Mackay model           :  0.00243 
       Octanol/air (Koa) model:  5.27E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6724 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 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 = 0.862 (BCF = 7.281)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.264  hours
    Half-Life from Model Lake :      211.7  hours   (8.822 days)

 Removal In Wastewater Treatment:
    Total removal:               6.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                4.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.245           1.18         1000       
   Water     31.2            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 330 hr

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