ChemSpider 2D Image | (2,3-Dihydro-1H-inden-5-yloxy)acetyl chloride | C11H11ClO2

(2,3-Dihydro-1H-inden-5-yloxy)acetyl chloride

  • Molecular FormulaC11H11ClO2
  • Average mass210.657 Da
  • Monoisotopic mass210.044754 Da
  • ChemSpider ID16782747

More details:

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

(2,3-Dihydro-1H-inden-5-yloxy)acetyl chloride [ACD/IUPAC Name]
(2,3-Dihydro-1H-inden-5-yloxy)acetylchlorid [German] [ACD/IUPAC Name]
Acetyl chloride, 2-[(2,3-dihydro-1H-inden-5-yl)oxy]- [ACD/Index Name]
Chlorure de (2,3-dihydro-1H-indén-5-yloxy)acétyle [French] [ACD/IUPAC Name]
2-(2,3-dihydro-1H-inden-5-yloxy)acetyl chloride
2-indan-5-yloxyacetyl chloride
943116-95-8 [RN]
acetyl chloride, [(2,3-dihydro-1H-inden-5-yl)oxy]
acetyl chloride, [(2,3-dihydro-1H-inden-5-yl)oxy]-
MFCD11939496 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 311.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 115.8±27.0 °C
    Index of Refraction: 1.566
    Molar Refractivity: 54.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.01
    ACD/KOC (pH 5.5): 1121.96
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.01
    ACD/KOC (pH 7.4): 1121.96
    Polar Surface Area: 26 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 167.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000766  (Modified Grain method)
    Subcooled liquid VP: 0.00245 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):  468.6
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.531E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -3.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8885
   Biowin2 (Non-Linear Model)     :   0.9683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2631
   Biowin6 (MITI Non-Linear Model):   0.1891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3902
 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):  0.327 Pa (0.00245 mm Hg)
  Log Koa (Koawin est  ): 5.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-006 
       Octanol/air (Koa) model:  7.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000332 
       Mackay model           :  0.000734 
       Octanol/air (Koa) model:  5.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8564 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000533 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.3
      Log Koc:  2.372 

 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 = 1.027 (BCF = 10.64)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      60.09  hours   (2.504 days)
    Half-Life from Model Lake :      777.2  hours   (32.38 days)

 Removal In Wastewater Treatment:
    Total removal:               3.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.252           3.78         1000       
   Water     26.4            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 809 hr

    Click to predict properties on the Chemicalize site


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