ChemSpider 2D Image | 2-Butynol | C4H6O

2-Butynol

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID12450

More details:






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

212-113-4 [EINECS]
2-Butin-1-ol [German] [ACD/IUPAC Name]
2-Butyn-1-ol [ACD/Index Name] [ACD/IUPAC Name]
2-Butyn-1-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
2-Butyne-1-ol
2-Butynol
2-Butynyl alcohol
764-01-2 [RN]
But-2-in-1-ol
but-2-yn-1-ol
More...

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

MFCD00002914 [DBID]
19179_FLUKA [DBID]
244341_ALDRICH [DBID]
AI3-37252 [DBID]
CCRIS 4693 [DBID]
NSC222371 [DBID]
ZINC01756139 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 148.0±8.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.8±6.0 kJ/mol
Flash Point: 51.7±0.0 °C
Index of Refraction: 1.447
Molar Refractivity: 20.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.62
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.62
Polar Surface Area: 20 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 75.4±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -2.2 deg C
    BP  (exp database):  148 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.421e+005
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8706e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.071E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -4.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8729
   Biowin2 (Non-Linear Model)     :   0.9582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2042  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7146
   Biowin6 (MITI Non-Linear Model):   0.8760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9153
 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):  181 Pa (1.36 mm Hg)
  Log Koa (Koawin est  ): 4.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-008 
       Octanol/air (Koa) model:  2.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-007 
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  1.65E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5450 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.202 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): 9.61E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.443
      Log Koc:  0.388 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1248  hours   (52 days)
    Half-Life from Model Lake : 1.369E+004  hours   (570.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.02            8.4          1000       
   Water     46.6            360          1000       
   Soil      52.3            720          1000       
   Sediment  0.0863          3.24e+003    0          
     Persistence Time: 356 hr




                    

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