ChemSpider 2D Image | 2-Propyne-1,1-diol | C3H4O2

2-Propyne-1,1-diol

  • Molecular FormulaC3H4O2
  • Average mass72.063 Da
  • Monoisotopic mass72.021126 Da
  • ChemSpider ID4417661

More details:

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

2-Propin-1,1-diol [German] [ACD/IUPAC Name]
2-Propyne-1,1-diol [ACD/Index Name] [ACD/IUPAC Name]
2-Propyne-1,1-diol [French] [ACD/IUPAC Name]
1192022-50-6 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 106.1±20.0 °C at 760 mmHg
Vapour Pressure: 15.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.2±6.0 kJ/mol
Flash Point: 32.3±16.4 °C
Index of Refraction: 1.499
Molar Refractivity: 16.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.26
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.26
Polar Surface Area: 40 Å2
Polarizability: 6.7±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 57.2±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.754  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.867e+005
       log Kow used: -0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.469E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -6.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0307
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3599  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0027  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7694
   Biowin6 (MITI Non-Linear Model):   0.9132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9358
 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):  89.5 Pa (0.671 mm Hg)
  Log Koa (Koawin est  ): 5.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-008 
       Octanol/air (Koa) model:  6.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-006 
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0450 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.134 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): 1.95E-006 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.312E+004  hours   (963.2 days)
    Half-Life from Model Lake : 2.523E+005  hours   (1.051E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.509           8.26         1000       
   Water     37.3            208          1000       
   Soil      62.1            416          1000       
   Sediment  0.0647          1.87e+003    0          
     Persistence Time: 320 hr

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