ChemSpider 2D Image | 3-Cyclopentyloxy-4-methoxybenzyl alcohol | C13H18O3

3-Cyclopentyloxy-4-methoxybenzyl alcohol

  • Molecular FormulaC13H18O3
  • Average mass222.280 Da
  • Monoisotopic mass222.125595 Da
  • ChemSpider ID9313819

More details:






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

(3-(Cyclopentyloxy)-4-methoxyphenyl)methanol
[3-(Cyclopentyloxy)-4-methoxyphenyl]methanol [ACD/IUPAC Name]
[3-(Cyclopentyloxy)-4-methoxyphenyl]methanol [German] [ACD/IUPAC Name]
[3-(Cyclopentyloxy)-4-méthoxyphényl]méthanol [French] [ACD/IUPAC Name]
133332-49-7 [RN]
3-Cyclopentyloxy-4-methoxybenzyl alcohol
Benzenemethanol, 3-(cyclopentyloxy)-4-methoxy- [ACD/Index Name]
MFCD03844627 [MDL number]
(3-(cyclopentyloxy)-4-methoxyphenyl)methanol(wxc05150)
(3-cyclopentyloxy-4-methoxyphenyl)methanol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 355.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 168.5±23.7 °C
Index of Refraction: 1.550
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.30
ACD/KOC (pH 5.5): 321.17
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.30
ACD/KOC (pH 7.4): 321.17
Polar Surface Area: 39 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 196.0±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-006  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  795.3
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  433.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   2.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.282E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0643
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8107  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6632
   Biowin6 (MITI Non-Linear Model):   0.6963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 9.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.00182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5354 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.79
      Log Koc:  1.981 

 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 = 0.574 (BCF = 3.752)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.915E+004  hours   (1631 days)
    Half-Life from Model Lake : 4.272E+005  hours   (1.78E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.205           3.92         1000       
   Water     23.1            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.161           3.24e+003    0          
     Persistence Time: 557 hr




                    

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