ChemSpider 2D Image | (6-Methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid | C12H14O3

(6-Methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID143078

More details:






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

(6-Methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid [ACD/IUPAC Name]
(6-Methoxy-2,3-dihydro-1H-inden-1-yl)essigsäure [German] [ACD/IUPAC Name]
1H-Indene-1-acetic acid, 2,3-dihydro-6-methoxy- [ACD/Index Name]
Acide (6-méthoxy-2,3-dihydro-1H-indén-1-yl)acétique [French] [ACD/IUPAC Name]
(±)-(6-Methoxy-indan-1-yl)-acetic acid
188358-62-5 [RN]
188358-65-8 [RN]
2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
2,3-Dihydro-6-methoxy-1H-indene-1-acetic acid
62956-64-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2110205 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 375.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 147.3±19.4 °C
Index of Refraction: 1.554
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 7.31
ACD/KOC (pH 5.5): 75.57
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.19
Polar Surface Area: 47 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 174.7±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000279 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):  1135
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6065.7 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 :   6.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.038E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -5.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3747
   Biowin2 (Non-Linear Model)     :   0.0626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0993  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9260  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4015
   Biowin6 (MITI Non-Linear Model):   0.1790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2909
 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):  0.0372 Pa (0.000279 mm Hg)
  Log Koa (Koawin est  ): 7.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-005 
       Octanol/air (Koa) model:  1.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0029 
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  0.00141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.6617 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.208 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): 0.00466 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.62
      Log Koc:  1.221 

 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: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.296E+004  hours   (539.9 days)
    Half-Life from Model Lake : 1.415E+005  hours   (5895 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0724          0.693        1000       
   Water     28.6            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 444 hr




                    

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