ChemSpider 2D Image | (E)-benzalphthalide | C15H10O2

(E)-benzalphthalide

  • Molecular FormulaC15H10O2
  • Average mass222.239 Da
  • Monoisotopic mass222.068085 Da
  • ChemSpider ID610569
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-Benzyliden-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3E)-3-Benzylidene-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3E)-3-Benzylidène-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
(E)-benzalphthalide
1(3H)-Isobenzofuranone, 3-(phenylmethylene)-, (3E)- [ACD/Index Name]
3-Benzylidenphthalide
4767-55-9 [RN]
575-61-1 [RN]
BENZALPHTHALIDE, (E)-
(3E)-3-benzylidene-2-benzofuran-1-one
More...

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

C9E8S3AGYQ [DBID]
AI3-17979 [DBID]
BRN 0083797 [DBID]
MLS000589956 [DBID]
NSC 2824 [DBID]
SMR000217194 [DBID]
UNII:C9E8S3AGYQ [DBID]
ZINC00080734 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 374.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 156.9±25.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 66.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 459.10
    ACD/KOC (pH 5.5): 2798.94
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 459.10
    ACD/KOC (pH 7.4): 2798.94
    Polar Surface Area: 26 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 173.9±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) =  2.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  381.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  120.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.51E-006  (Modified Grain method)
        MP  (exp database):  99-102 deg C
        Subcooled liquid VP: 2.36E-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):  148.8
           log Kow used: 2.75 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.4099 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.10E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.863E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.75  (KowWin est)
      Log Kaw used:  -4.066  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.816
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9440
       Biowin2 (Non-Linear Model)     :   0.9968
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8703  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7609  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4748
       Biowin6 (MITI Non-Linear Model):   0.4172
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2937
     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):  0.00315 Pa (2.36E-005 mm Hg)
      Log Koa (Koawin est  ): 6.816
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000953 
           Octanol/air (Koa) model:  1.61E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0333 
           Mackay model           :  0.0709 
           Octanol/air (Koa) model:  0.000129 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  90.4043 E-12 cm3/molecule-sec
          Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.420 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
          Half-Life =     0.045 Days (at 7E11 mol/cm3)
          Half-Life =      1.091 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5634
          Log Koc:  3.751 
    
     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 = 1.421 (BCF = 26.36)
           log Kow used: 2.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      417.2  hours   (17.38 days)
        Half-Life from Model Lake :       4676  hours   (194.8 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.16  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.93  percent
        Total to Air:                0.12  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0848          0.788        1000       
       Water     26.3            360          1000       
       Soil      73.3            720          1000       
       Sediment  0.279           3.24e+003    0          
         Persistence Time: 449 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement