ChemSpider 2D Image | 1-[1-(4-Ethoxyphenyl)cyclopentyl]-2-methoxybenzene | C20H24O2

1-[1-(4-Ethoxyphenyl)cyclopentyl]-2-methoxybenzene

  • Molecular FormulaC20H24O2
  • Average mass296.403 Da
  • Monoisotopic mass296.177643 Da
  • ChemSpider ID1134023

More details:

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

1-[1-(4-Ethoxyphenyl)cyclopentyl]-2-methoxybenzene [ACD/IUPAC Name]
1-[1-(4-Éthoxyphényl)cyclopentyl]-2-méthoxybenzène [French] [ACD/IUPAC Name]
1-[1-(4-Ethoxyphenyl)cyclopentyl]-2-methoxybenzol [German] [ACD/IUPAC Name]
Benzene, 1-[1-(4-ethoxyphenyl)cyclopentyl]-2-methoxy- [ACD/Index Name]
1-[(4-ethoxyphenyl)cyclopentyl]-2-methoxybenzene
1-ETHOXY-4-[1-(2-METHOXYPHENYL)CYCLOPENTYL]BENZENE

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

ZINC01192854 [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: 418.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 154.8±26.3 °C
Index of Refraction: 1.555
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8366.52
ACD/KOC (pH 5.5): 22353.63
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8366.52
ACD/KOC (pH 7.4): 22353.63
Polar Surface Area: 18 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 280.0±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.07557
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.845E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -3.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6863
   Biowin2 (Non-Linear Model)     :   0.8282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2158  (months      )
   Biowin4 (Primary Survey Model) :   3.4209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4833
   Biowin6 (MITI Non-Linear Model):   0.3517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5188
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 10.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.00265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2157 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.199E+005
      Log Koc:  5.079 

 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 = 4.017 (BCF = 1.04e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      332.2  hours   (13.84 days)
    Half-Life from Model Lake :       3769  hours   (157 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.047           4.13         1000       
   Water     2.64            1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  61.8            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

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