ChemSpider 2D Image | 1-(4-Propoxyphenyl)cyclopentanecarboxylic acid | C15H20O3

1-(4-Propoxyphenyl)cyclopentanecarboxylic acid

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID529344

More details:

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

1-(4-Propoxyphenyl)cyclopentancarbonsäure [German] [ACD/IUPAC Name]
1-(4-Propoxyphenyl)cyclopentanecarboxylic acid [ACD/IUPAC Name]
74316-95-3 [RN]
Acide 1-(4-propoxyphényl)cyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-(4-propoxyphenyl)- [ACD/Index Name]
1-(4-propoxyphenyl)cyclopentane-1-carboxylic acid
1-(4-Propoxy-phenyl)-cyclopentanecarboxylic acid
MFCD00436408 [MDL number]

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

BAS 00332387 [DBID]
ChemDiv3_002314 [DBID]
MLS000061143 [DBID]
SMR000069211 [DBID]
UNM000000597201 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 146.6±19.4 °C
Index of Refraction: 1.542
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 28.62
ACD/KOC (pH 5.5): 199.89
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.14
Polar Surface Area: 47 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 220.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-006  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  14.58
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.12 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 :   6.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.476E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -6.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6500
   Biowin2 (Non-Linear Model)     :   0.6572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7987  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6284
   Biowin6 (MITI Non-Linear Model):   0.6267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0227
 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):  0.00532 Pa (3.99E-005 mm Hg)
  Log Koa (Koawin est  ): 10.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000564 
       Octanol/air (Koa) model:  0.0161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.02 
       Mackay model           :  0.0432 
       Octanol/air (Koa) model:  0.564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3791 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  705.4
      Log Koc:  2.848 

 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: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+005  hours   (6092 days)
    Half-Life from Model Lake : 1.595E+006  hours   (6.647E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0383          6.36         1000       
   Water     11.5            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  4.63            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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