ChemSpider 2D Image | 1-pentyn-5-ol | C5H8O

1-pentyn-5-ol

  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID71666

More details:



Featured data source



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

1-pentyn-5-ol
4-Pentin-1-ol [German] [ACD/IUPAC Name]
4-Pentyn-1-ol [ACD/Index Name] [ACD/IUPAC Name]
4-Pentyn-1-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
4-Pentyne-1-ol
5390-04-5 [RN]
pent-4-yn-1-ol
226-383-6 [EINECS]
4-PENTYN-1-OL, 98%

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

302481_ALDRICH [DBID]
77053_FLUKA [DBID]
AI3-37253 [DBID]
MFCD00002974 [DBID]
NSC5274 [DBID]
ZINC01680814 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 154.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.5±6.0 kJ/mol
Flash Point: 61.7±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 24.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.55
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 36.55
Polar Surface Area: 20 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 92.3±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  154 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.38e+005
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   3.54E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.662E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8662
   Biowin2 (Non-Linear Model)     :   0.9494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1732  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8558  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7713
   Biowin6 (MITI Non-Linear Model):   0.9161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0468
 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):  129 Pa (0.966 mm Hg)
  Log Koa (Koawin est  ): 4.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-008 
       Octanol/air (Koa) model:  2.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.41E-007 
       Mackay model           :  1.86E-006 
       Octanol/air (Koa) model:  1.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7227 E-12 cm3/molecule-sec
      Half-Life =     0.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.353 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.35E-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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1518  hours   (63.24 days)
    Half-Life from Model Lake : 1.664E+004  hours   (693.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.72            18.7         1000       
   Water     44.3            360          1000       
   Soil      53.9            720          1000       
   Sediment  0.0838          3.24e+003    0          
     Persistence Time: 381 hr




                    

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