ChemSpider 2D Image | 1,1-Cyclopentanediyldimethanol | C7H14O2

1,1-Cyclopentanediyldimethanol

  • Molecular FormulaC7H14O2
  • Average mass130.185 Da
  • Monoisotopic mass130.099380 Da
  • ChemSpider ID211342

More details:

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

1,1-Cyclopentandiyldimethanol [German] [ACD/IUPAC Name]
1,1-Cyclopentanedimethanol [ACD/Index Name]
1,1-Cyclopentanediyldimethanol [ACD/IUPAC Name]
1,1-Cyclopentanediyldiméthanol [French] [ACD/IUPAC Name]
5763-53-1 [RN]
bis-(hydroxymethyl)-cyclopentane
Cyclopentane-1,1-diyldimethanol
[1-(hydroxymethyl)cyclopentyl]methanol
[5763-53-1] [RN]
1,1'-Bis(di-t-butylphosphino)ferrocene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC49657 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 257.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±6.0 kJ/mol
    Flash Point: 124.4±13.0 °C
    Index of Refraction: 1.482
    Molar Refractivity: 35.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.14
    ACD/LogD (pH 5.5): 0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.26
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.26
    Polar Surface Area: 40 Å2
    Polarizability: 14.0±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 124.3±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00149  (Modified Grain method)
    Subcooled liquid VP: 0.00211 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):  1.205e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9043e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-007  atm-m3/mole
   Group Method:   4.35E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.118E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -5.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8191
   Biowin2 (Non-Linear Model)     :   0.8419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0193  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8925
   Biowin6 (MITI Non-Linear Model):   0.9516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3393
 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):  0.281 Pa (0.00211 mm Hg)
  Log Koa (Koawin est  ): 6.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  2.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000385 
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  2.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9391 E-12 cm3/molecule-sec
      Half-Life =     0.896 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.095 (BCF = 1.244)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2808  hours   (117 days)
    Half-Life from Model Lake : 3.073E+004  hours   (1280 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.62            21.5         1000       
   Water     40.6            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 412 hr

    Click to predict properties on the Chemicalize site


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