ChemSpider 2D Image | 2,4-Pentadiyn-1-ol | C5H4O

2,4-Pentadiyn-1-ol

  • Molecular FormulaC5H4O
  • Average mass80.085 Da
  • Monoisotopic mass80.026215 Da
  • ChemSpider ID553666

More details:

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

2,4-Pentadiin-1-ol [German] [ACD/IUPAC Name]
2,4-Pentadiyn-1-ol [ACD/Index Name] [ACD/IUPAC Name]
2,4-Pentadiyn-1-ol [French] [ACD/IUPAC Name]
Penta-2,4-diyn-1-ol
41345-53-3 [RN]
hydroxymethyl diacetylene
MFCD19300615

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

Density: 1.1±0.1 g/cm3
Boiling Point: 151.6±23.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.2±6.0 kJ/mol
Flash Point: 60.0±15.6 °C
Index of Refraction: 1.509
Molar Refractivity: 22.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 62.73
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 62.73
Polar Surface Area: 20 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 75.6±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.737  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.011e+005
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87830 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.862E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -4.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8681
   Biowin2 (Non-Linear Model)     :   0.9521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8616  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6844
   Biowin6 (MITI Non-Linear Model):   0.8385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9948
 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):  87.7 Pa (0.658 mm Hg)
  Log Koa (Koawin est  ): 5.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-008 
       Octanol/air (Koa) model:  3.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-006 
       Mackay model           :  2.74E-006 
       Octanol/air (Koa) model:  2.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6090 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.696 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): 1.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.506
      Log Koc:  0.654 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1123  hours   (46.79 days)
    Half-Life from Model Lake : 1.232E+004  hours   (513.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.711           5.39         1000       
   Water     46.6            360          1000       
   Soil      52.6            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 350 hr

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