ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)cyclopentanecarboxylic acid | C14H18O4

1-(3,4-Dimethoxyphenyl)cyclopentanecarboxylic acid

  • Molecular FormulaC14H18O4
  • Average mass250.290 Da
  • Monoisotopic mass250.120514 Da
  • ChemSpider ID679156

More details:

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

1-(3,4-Dimethoxyphenyl)cyclopentancarbonsäure [German] [ACD/IUPAC Name]
1-(3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
1-(3,4-Dimethoxyphenyl)cyclopentanecarboxylic acid [ACD/IUPAC Name]
43129-41-5 [RN]
Acide 1-(3,4-diméthoxyphényl)cyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-(3,4-dimethoxyphenyl)- [ACD/Index Name]
MFCD00439345 [MDL number]
1-(3,4-Dimethoxy-phenyl)-cyclopentanecarboxylic acid
1-[3-(Methylsulfonyl)phenyl]cyclopentanecarboxylic acid [ACD/IUPAC Name]
4392-73-8 [RN]

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

BAS 00700617 [DBID]
UNM000000546701 [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: 403.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 150.5±22.2 °C
    Index of Refraction: 1.545
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 3.69
    ACD/KOC (pH 5.5): 43.55
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 211.6±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-006  (Modified Grain method)
    Subcooled liquid VP: 3.89E-005 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):  231.1
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.16 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 :   2.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.233E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -8.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7810
   Biowin2 (Non-Linear Model)     :   0.9464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8730  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7111
   Biowin6 (MITI Non-Linear Model):   0.6951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1192
 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):  0.00519 Pa (3.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  0.0183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  0.594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7774 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.7
      Log Koc:  2.178 

 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: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.369E+006  hours   (1.821E+005 days)
    Half-Life from Model Lake : 4.766E+007  hours   (1.986E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00169         5.49         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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