ChemSpider 2D Image | 1,4-BIS(1-HYDROXYCYCLOPENTYL)-1,3-BUTADIYNE | C14H18O2

1,4-BIS(1-HYDROXYCYCLOPENTYL)-1,3-BUTADIYNE

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID73636

More details:

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

1,1'-(1,3-Butadiin-1,4-diyl)dicyclopentanol [German] [ACD/IUPAC Name]
1,1'-(1,3-Butadiyne-1,4-diyl)dicyclopentanol [ACD/IUPAC Name]
1,1'-(1,3-Butadiyne-1,4-diyl)dicyclopentanol [French] [ACD/IUPAC Name]
1,4-BIS(1-HYDROXYCYCLOPENTYL)-1,3-BUTADIYNE
104766-62-3 [RN]
7179-09-1 [RN]
Cyclopentanol, 1,1'-(1,3-butadiyne-1,4-diyl)bis- [ACD/Index Name]
1,1'-(Buta-1,3-diyne-1,4-diyl)dicyclopentanol
1,1'-buta-1,3-diyne-1,4-diyldicyclopentanol
1,4-Bis(1'-hydroxycyclopentyl)-1,3-butadiyne
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3847/0163383 [DBID]
ZINC02121790 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 405.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.9±6.0 kJ/mol
Flash Point: 196.3±21.4 °C
Index of Refraction: 1.586
Molar Refractivity: 61.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.33
ACD/KOC (pH 5.5): 583.34
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.33
ACD/KOC (pH 7.4): 583.33
Polar Surface Area: 40 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 184.5±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-007  (Modified Grain method)
    Subcooled liquid VP: 3.26E-006 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):  48.51
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5200 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -6.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2758
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3558
   Biowin6 (MITI Non-Linear Model):   0.2523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7925
 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):  0.000435 Pa (3.26E-006 mm Hg)
  Log Koa (Koawin est  ): 9.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  0.000628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.0478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.2731 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.505 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.38
      Log Koc:  1.637 

 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 = 1.879 (BCF = 75.64)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.042E+004  hours   (1684 days)
    Half-Life from Model Lake : 4.411E+005  hours   (1.838E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.05  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.0778          3.01         1000       
   Water     15.7            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.801           8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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