ChemSpider 2D Image | 2,3-Dihydro-2,2-dimethyl-7-benzofurancarbonyl chloride | C11H11ClO2

2,3-Dihydro-2,2-dimethyl-7-benzofurancarbonyl chloride

  • Molecular FormulaC11H11ClO2
  • Average mass210.657 Da
  • Monoisotopic mass210.044754 Da
  • ChemSpider ID2074347

More details:

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

2,2-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN-7-CARBONYL CHLORIDE [ACD/IUPAC Name]
2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-carbonylchlorid [German] [ACD/IUPAC Name]
2,3-Dihydro-2,2-dimethyl-7-benzofurancarbonyl chloride
499785-51-2 [RN]
7-Benzofurancarbonyl chloride, 2,3-dihydro-2,2-dimethyl- [ACD/Index Name]
Chlorure de 2,2-diméthyl-2,3-dihydro-1-benzofurane-7-carbonyle [French] [ACD/IUPAC Name]
2,2-dimethyl-2,3-dihydro-1-benzo[b]furan-7-carbonyl chloride
2,2-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN-7-CARBONYLCHLORIDE
2,2-dimethyl-2,3-dihydrobenzo[b]furan-7-carbonyl chloride
2,2-Dimethyl-2,3-dihydrobenzofuran-7-carbonyl chloride
More...

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

ZINC04277309 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 301.3±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 112.1±25.3 °C
Index of Refraction: 1.543
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 117.04
ACD/KOC (pH 5.5): 1052.26
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 117.04
ACD/KOC (pH 7.4): 1052.26
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 174.4±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00332  (Modified Grain method)
    Subcooled liquid VP: 0.00938 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):  1064
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  855.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.649E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -2.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1160
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1936
   Biowin6 (MITI Non-Linear Model):   0.0520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2551
 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):  1.25 Pa (0.00938 mm Hg)
  Log Koa (Koawin est  ): 4.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-006 
       Octanol/air (Koa) model:  1.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.66E-005 
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  1.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.4834 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.499998 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.86
      Log Koc:  1.396 

 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 = 0.706 (BCF = 5.076)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.37  hours   (1.182 days)
    Half-Life from Model Lake :      431.2  hours   (17.97 days)

 Removal In Wastewater Treatment:
    Total removal:               3.78  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                1.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0725          0.667        1000       
   Water     34.5            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 616 hr

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