ChemSpider 2D Image | 2,2-Dimethyl-6,7-dimethoxy-4-chromanone | C13H16O4

2,2-Dimethyl-6,7-dimethoxy-4-chromanone

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID93340

More details:

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

2,2-Dimethyl-6,7-dimethoxy-4-chromanone
265-726-4 [EINECS]
4H-1-Benzopyran-4-one, 2,3-dihydro-6,7-dimethoxy-2,2-dimethyl- [ACD/Index Name]
6,7-Dimethoxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
6,7-Dimethoxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
6,7-Diméthoxy-2,2-diméthyl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
6,7-Dimethoxy-2,2-dimethyl-4-chromanone
6,7-dimethoxy-2,2-dimethylchroman-4-one
65383-61-1 [RN]
2,3-DIHYDRO-6,7-DIMETHOXY-2,2-DIMETHYL-4H-1-BENZOPYRAN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00012092 [DBID]
300632_ALDRICH [DBID]
Maybridge4_002955 [DBID]
ZINC00056676 [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: 357.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 158.0±27.9 °C
Index of Refraction: 1.510
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.70
ACD/KOC (pH 5.5): 536.78
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.70
ACD/KOC (pH 7.4): 536.78
Polar Surface Area: 45 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 210.2±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000285 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):  403.9
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-009  atm-m3/mole
   Group Method:   1.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.971E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -7.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8537
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8181
   Biowin6 (MITI Non-Linear Model):   0.8115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0148
 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):  0.038 Pa (0.000285 mm Hg)
  Log Koa (Koawin est  ): 9.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  0.00055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00284 
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  0.0421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.0708 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00456 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.1
      Log Koc:  2.325 

 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 = 0.122 (BCF = 1.324)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      653.7  hours   (27.24 days)
    Half-Life from Model Lake :       7260  hours   (302.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0803          1.34         1000       
   Water     28.3            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  0.134           8.1e+003     0          
     Persistence Time: 833 hr

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