ChemSpider 2D Image | 2-(3-Methoxyphenyl)cyclopropanecarboxylic acid | C11H12O3

2-(3-Methoxyphenyl)cyclopropanecarboxylic acid

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID13762406

More details:

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

2-(3-Methoxyphenyl)cyclopropancarbonsäure [German] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)cyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide 2-(3-méthoxyphényl)cyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2-(3-methoxyphenyl)- [ACD/Index Name]
[900254-25-3] [RN]
2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid
2-(3-Methoxy-phenyl)-cyclopropanecarboxylic acid
83177-90-6 [RN]
900254-25-3 [RN]
AC1Q47ZA
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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: 353.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 141.4±21.4 °C
    Index of Refraction: 1.579
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 0.82
    ACD/BCF (pH 5.5): 1.48
    ACD/KOC (pH 5.5): 24.91
    ACD/LogD (pH 7.4): -0.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 153.7±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000519 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):  718.6
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  601.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-009  atm-m3/mole
   Group Method:   1.73E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.326E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -7.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9153
   Biowin2 (Non-Linear Model)     :   0.9770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0060  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9646  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5724
   Biowin6 (MITI Non-Linear Model):   0.5753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5777
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0692 Pa (0.000519 mm Hg)
  Log Koa (Koawin est  ): 9.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-005 
       Octanol/air (Koa) model:  0.00118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00156 
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.0861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4982 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.4
      Log Koc:  1.802 

 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: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.692E+005  hours   (1.955E+004 days)
    Half-Life from Model Lake : 5.119E+006  hours   (2.133E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0292          4.89         1000       
   Water     18.7            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 729 hr

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