ChemSpider 2D Image | Phthalane | C8H8O

Phthalane

  • Molecular FormulaC8H8O
  • Average mass120.148 Da
  • Monoisotopic mass120.057518 Da
  • ChemSpider ID9904

More details:






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

1,3-Dihydro isobenzofuran
1,3-Dihydro-2-benzofuran [ACD/IUPAC Name]
1,3-Dihydro-2-benzofuran [German] [ACD/IUPAC Name]
1,3-Dihydro-2-benzofurane [French] [ACD/IUPAC Name]
207-815-2 [EINECS]
2R6NTQ7Y6G
496-14-0 [RN]
Isobenzofuran, 1,3-dihydro- [ACD/Index Name]
o-Xylylene Oxide
Phthalan
More...

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

MFCD00005932 [DBID]
176877_ALDRICH [DBID]
CCRIS 1557 [DBID]
ZINC02040452 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 192.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 63.3±0.0 °C
Index of Refraction: 1.560
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.59
ACD/KOC (pH 5.5): 292.69
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.59
ACD/KOC (pH 7.4): 292.69
Polar Surface Area: 9 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 109.6±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) =  1.72
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.537  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  192 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3148
       log Kow used: 1.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3300 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-005  atm-m3/mole
   Group Method:   3.79E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.697E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (exp database)
  Log Kaw used:  -2.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3430
   Biowin2 (Non-Linear Model)     :   0.1065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9250  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2776
   Biowin6 (MITI Non-Linear Model):   0.3060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1824
 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):  65.2 Pa (0.489 mm Hg)
  Log Koa (Koawin est  ): 4.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E-008 
       Octanol/air (Koa) model:  1.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-006 
       Mackay model           :  3.68E-006 
       Octanol/air (Koa) model:  1.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1955 E-12 cm3/molecule-sec
      Half-Life =     0.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.21
      Log Koc:  1.734 

 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 = 0.655 (BCF = 4.521)
       log Kow used: 1.76 (expkow database)

 Volatilization from Water:
    Henry LC:  3.79E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1694  hours   (70.6 days)
    Half-Life from Model Lake : 1.858E+004  hours   (774 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.5             19.5         1000       
   Water     32.9            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 439 hr




                    

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