Found 26 results

Search term: MF = 'C_{11}H_{15}O_{2}'
ChemSpider 2D Image | 1-[3-Hydroxy-2-(1-hydroxyethyl)-1-buten-1-yl]-1,2,3,4,5-cyclopentanepentayl | C11H15O2

1-[3-Hydroxy-2-(1-hydroxyethyl)-1-buten-1-yl]-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC11H15O2
  • Average mass179.236 Da
  • Monoisotopic mass179.107208 Da
  • ChemSpider ID17239712

More details:

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

1,2,3,4,5-Cyclopentanepentayl, 1-[3-hydroxy-2-(1-hydroxyethyl)-1-buten-1-yl]- [ACD/Index Name]
1-[3-Hydroxy-2-(1-hydroxyethyl)-1-buten-1-yl]-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-[3-Hydroxy-2-(1-hydroxyéthyl)-1-butén-1-yl]-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]
1-[3-Hydroxy-2-(1-hydroxyethyl)-1-buten-1-yl]-1,2,3,4,5-cyclopentanpentayl [German] [ACD/IUPAC Name]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0001  (Modified Grain method)
    Subcooled liquid VP: 0.000117 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):  245.3
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27323 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.885E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -4.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9773
   Biowin2 (Non-Linear Model)     :   0.9326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1119  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4832
   Biowin6 (MITI Non-Linear Model):   0.4746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0966
 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):  0.0156 Pa (0.000117 mm Hg)
  Log Koa (Koawin est  ): 7.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  4.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0069 
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.000336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5904 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.011 (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 = 1.401 (BCF = 25.18)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1039  hours   (43.29 days)
    Half-Life from Model Lake : 1.145E+004  hours   (477 days)

 Removal In Wastewater Treatment:
    Total removal:               3.99  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0542          0.505        1000       
   Water     26.4            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.271           3.24e+003    0          
     Persistence Time: 449 hr

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