ChemSpider 2D Image | Calone | C10H10O3


  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID107218

More details:

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

249-320-4 [EINECS]
28940-11-6 [RN]
2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl- [ACD/Index Name]
7-Methyl-2H-1,5-benzodioxepin-3(4H)-on [German] [ACD/IUPAC Name]
7-Methyl-2H-1,5-benzodioxepin-3(4H)-one [ACD/IUPAC Name]
7-Méthyl-2H-1,5-benzodioxépin-3(4H)-one [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 305.2±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 129.3±14.0 °C
Index of Refraction: 1.538
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.52
ACD/KOC (pH 5.5): 102.40
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.52
ACD/KOC (pH 7.4): 102.40
Polar Surface Area: 36 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 148.9±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000724  (Modified Grain method)
    Subcooled liquid VP: 0.00235 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):  471.5
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2199.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-007  atm-m3/mole
   Group Method:   1.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.600E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -5.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9880
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7958
   Biowin6 (MITI Non-Linear Model):   0.8809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0979
 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):  0.313 Pa (0.00235 mm Hg)
  Log Koa (Koawin est  ): 7.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  6.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000346 
       Mackay model           :  0.000765 
       Octanol/air (Koa) model:  0.000554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2423 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26
      Log Koc:  1.415 

 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 = 1.172 (BCF = 14.86)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3356  hours   (139.8 days)
    Half-Life from Model Lake : 3.672E+004  hours   (1530 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.204           4.49         1000       
   Water     23.4            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.17            8.1e+003     0          
     Persistence Time: 958 hr


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