ChemSpider 2D Image | (2,3-Dihydro-1H-inden-5-yloxy)acetate | C11H11O3

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

  • Molecular FormulaC11H11O3
  • Average mass191.204 Da
  • Monoisotopic mass191.071365 Da
  • ChemSpider ID1363679

  • Charge - Charge

More details:

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

(2,3-Dihydro-1H-inden-5-yloxy)acetat [German] [ACD/IUPAC Name]
(2,3-Dihydro-1H-inden-5-yloxy)acetate [ACD/IUPAC Name]
(2,3-Dihydro-1H-indén-5-yloxy)acétate [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2,3-dihydro-1H-inden-5-yl)oxy]-, ion(1-) [ACD/Index Name]
1878-58-6 [RN]

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

ZINC02039151 [DBID]

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

Density:
Boiling Point: 359.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 144.1±20.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.40
ACD/LogD (pH 7.4): -1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000452 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):  3041
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18674 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.855E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -4.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3814
   Biowin2 (Non-Linear Model)     :   0.0754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1303  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4501
   Biowin6 (MITI Non-Linear Model):   0.3162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2110
 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):  0.0603 Pa (0.000452 mm Hg)
  Log Koa (Koawin est  ): 6.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E-005 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00179 
       Mackay model           :  0.00397 
       Octanol/air (Koa) model:  0.0001 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.1004 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.050 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2347  hours   (97.81 days)
    Half-Life from Model Lake : 2.572E+004  hours   (1072 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0835          0.69         1000       
   Water     33.7            360          1000       
   Soil      66.1            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 405 hr

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