ChemSpider 2D Image | 3,3-dimethylphthalide | C10H10O2

3,3-dimethylphthalide

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID66915

More details:

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

1(3H)-Isobenzofuranone, 3,3-dimethyl- [ACD/Index Name]
1689-09-4 [RN]
216-878-5 [EINECS]
3,3-Dimethyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3,3-Dimethyl-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3,3-Diméthyl-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3,3-dimethylphthalide
[1689-09-4] [RN]
1(3H)ISOBENZOFURANONE-3,3-DIMETHYL
1,3-2H-Isobenzofuranone, 3,3-dimethyl-
More...

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

CCRIS 4693 [DBID]
NSC5114 [DBID]
ZINC00040073 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 291.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 117.8±21.7 °C
Index of Refraction: 1.533
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.26
ACD/KOC (pH 5.5): 233.22
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.26
ACD/KOC (pH 7.4): 233.22
Polar Surface Area: 26 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 144.5±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) =  1.59
    Log Kow (Exper. database match) =  1.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    Subcooled liquid VP: 0.00329 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):  2228
       log Kow used: 1.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2200 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.52 mg/L
    Wat Sol (Exper. database match) =  2200.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (exp database)
  Log Kaw used:  -3.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6606
   Biowin2 (Non-Linear Model)     :   0.9553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7688  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6747
   Biowin6 (MITI Non-Linear Model):   0.7699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1328
 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):  0.439 Pa (0.00329 mm Hg)
  Log Koa (Koawin est  ): 4.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E-006 
       Octanol/air (Koa) model:  1.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000247 
       Mackay model           :  0.000547 
       Octanol/air (Koa) model:  1.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2505 E-12 cm3/molecule-sec
      Half-Life =     2.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.6
      Log Koc:  2.298 

 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 = 0.632 (BCF = 4.286)
       log Kow used: 1.73 (expkow database)

 Volatilization from Water:
    Henry LC:  2.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.59  hours   (1.441 days)
    Half-Life from Model Lake :      484.1  hours   (20.17 days)

 Removal In Wastewater Treatment:
    Total removal:               3.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                1.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.72            60.4         1000       
   Water     34.2            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0943          3.24e+003    0          
     Persistence Time: 384 hr

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