ChemSpider 2D Image | 1,1-Diethoxycyclopentane | C9H18O2

1,1-Diethoxycyclopentane

  • Molecular FormulaC9H18O2
  • Average mass158.238 Da
  • Monoisotopic mass158.130676 Da
  • ChemSpider ID81493

More details:

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

1,1-Diethoxycyclopentan [German] [ACD/IUPAC Name]
1,1-Diethoxycyclopentane [ACD/IUPAC Name]
1,1-Diéthoxycyclopentane [French] [ACD/IUPAC Name]
23786-93-8 [RN]
245-888-2 [EINECS]
Cyclopentane, 1,1-diethoxy- [ACD/Index Name]
24317-94-0 [RN]
90268-03-4 [RN]
Cyclopentane,1,1-diethoxy-
MFCD00457566

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 183.0±13.0 °C at 760 mmHg
    Vapour Pressure: 1.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.2±3.0 kJ/mol
    Flash Point: 49.6±19.4 °C
    Index of Refraction: 1.439
    Molar Refractivity: 45.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.11
    ACD/KOC (pH 5.5): 287.53
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.11
    ACD/KOC (pH 7.4): 287.53
    Polar Surface Area: 18 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 28.8±5.0 dyne/cm
    Molar Volume: 171.8±5.0 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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  120.9
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1447.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -2.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2064
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4905
   Biowin6 (MITI Non-Linear Model):   0.4965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5999
 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):  136 Pa (1.02 mm Hg)
  Log Koa (Koawin est  ): 5.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-008 
       Octanol/air (Koa) model:  8.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-007 
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  6.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3022 E-12 cm3/molecule-sec
      Half-Life =     0.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.789 (BCF = 61.56)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.321  hours
    Half-Life from Model Lake :      185.3  hours   (7.722 days)

 Removal In Wastewater Treatment:
    Total removal:              13.36  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.81  percent
    Total to Air:                5.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.817           13.3         1000       
   Water     14.5            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.558           8.1e+003     0          
     Persistence Time: 918 hr

    Click to predict properties on the Chemicalize site


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